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Dexamethasone-17-acetate structure
Dexamethasone-17-acetate structure

Dexamethasone-17-acetate

Iupac Name:[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CAS No.:1177-87-3
Molecular Weight:434.504
Introduction: Protected Dexamethasone, a glucocorticoid anti-inflammatory agent. View more+
1. Names and Identifiers
1.1 Name
Dexamethasone-17-acetate
1.2 Synonyms

(11b,16a)-9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione 21-Acetate (11Β,16α)-9-Fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl acetate 20-dione,9-fluoro-11-beta,17,21-trihydroxy-16-alpha-methyl-pregna-4-diene-3 9alpha-Fluoro-16alpha-methylprednisolone acetate 9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione21-acetate 9-Fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl acetate 9-fluoro-11-beta,17,21-trihydroxy-16-alpha-methylpregna-1,4-diene-3,20-dione 9-Fluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione 21-acetate 9-Fluoro-11-beta,17,21-trihydroxy-16-alpha-methylpregna-1,4-diene-3,20-dione acetate 9α-Fluoro-11Β,17α,21-trihydroxy-16α-methyl-1,4-pregnadiene-3,20-dione 21-Acetate Dalalone D.P. Dexamethasone (acetate) DEXAMETHASONE 21-ACETATE Dexamethasone acetate EINECS 214-646-8 MFCD00027407 Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-16-methyl-, (11Β,16α)- Pregna-1,4-diene-3,20-dione, 9-fluoro-11Β,17,21-trihydroxy-16α-methyl-, 21-acetate (8CI)

1.3 CAS No.
1177-87-3
1.4 CID
236702
1.5 EINECS(EC#)
214-646-8
1.6 Molecular Formula
C24H31FO6 (isomer)
1.7 Inchi
InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1
1.8 InChkey
AKUJBENLRBOFTD-RPRRAYFGSA-N
1.9 Canonical Smiles
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C
1.10 Isomers Smiles
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)F)C
2. Properties
3.1 Density
1.3
3.1 Melting point
238-240℃
3.1 Boiling point
579.4 oC at 760 mmHg
3.1 Refractive index
87 ° (C=1, Dioxane)
3.1 Flash Point
304.2 oC
3.1 Vapour pressure
7.75E-16mmHg at 25°C
3.1 Precise Quality
434.21000
3.1 PSA
100.90000
3.1 logP
2.46650
3.1 Solubility
Soluble at 100 mg/ml in acetone
3.2 Appearance
White or almost white crystalline powder
3.3 Chemical Properties
Off-White Solid
3.4 Color/Form
Powder
3.5 pKa
12.08±0.70(Predicted)
3.6 Water Solubility
5.47 mg/L at 25 °C
3.7 StorageTemp
2-8°C
3. Use and Manufacturing
4.1 GHS Classification
Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 60 companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H317 (43.33%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H360 (50%): May damage fertility or the unborn child [Danger Reproductive toxicity]
H373 (25%): Causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P201, P202, P260, P261, P272, P280, P281, P302+P352, P308+P313, P314, P321, P333+P313, P363, P405, and P501
4.2 Purification Methods
Dexamethasone 21-acetate is purified on neutral Al2O3 using CHCl3 as eluent, the fractions are evaporated, and the residue is recrystallised from CHCl3. It has max at 239nm. [Oliveto et al. J Am Chem Soc 8 0 4431 1958]. [Beilstein 8 IV 3501.] Dexamethasone-17-acetate Preparation Products And Raw materials Raw materials
4.3 Safety Profile
Experimental teratogenic and reproductive effects. A steroid. When heated to decomposition it emits toxic fumes of F-.
4.4 Storage
Keep Cold.
4.5 Usage
Protected Dexamethasone, a glucocorticoid anti-inflammatory agent.
4. Safety and Handling
5.1 Symbol
GHS07
5.1 Hazard Codes
Xi
5.1 Signal Word
Warning
5.1 Risk Statements
R43
5.1 Safety Statements
S36/37
5.1 Hazard Declaration
H317
5.1 RIDADR
NONH for all modes of transport
5.1 Caution Statement
P280
5.1 WGK Germany
3
5.1 RTECS
TU4050000
5.1 Report

Reported in EPA TSCA Inventory.

5.2 Safety

Experimental teratogenic and reproductive effects. A steroid. When heated to decomposition it emits toxic fumes of F?.
Hazard Codes: Xi
Risk Statements: 43
R43:May cause sensitization by skin contact ;
Safety Statements: 36/37
S36/37:Wear suitable protective clothing and gloves ;
WGK Germany: 3
RTECS: TU4050000

5.3 Specification

? Dexamethasone acetate (CAS NO.1177-87-3), its Synonyms are 16alpha-Methyl-9alpha-fluoroprednisolone 21-acetate ; 9-Fluoro-11-beta,17,21-trihydroxy-16-alpha-methylpregna-1,4-diene-3,20-dione acetate ; 9alpha-Fluoro-16alpha-methylprednisolone acetate ; Decadron-LA ; Decadronal ; Dectan ; Dex-Cortidelt acetate ; Dexamethasone 21-acetate ; Fortecortin (VAN) ; Panasone ; Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-16-methyl-, (11beta,16alpha)- ; Pregna-1,4-diene-3,20-dione, 9-fluoro-11-beta,17,21-trihydroxy-16-alpha-methyl-, acetate Pregna-1,4-diene-3,20-dione, 9-fluoro-11beta,17,21-trihydroxy-16alpha-methyl-, 21-acetate (8CI) .

5.4 Toxicity

CHEMICAL IDENTIFICATION

RTECS NUMBER :
TU4050000
CHEMICAL NAME :
Pregna-1,4-diene-3,20-dione, 9-fluoro-11-beta,17,21-trihydroxy-16-alpha-methyl-, acetate
CAS REGISTRY NUMBER :
1177-87-3
LAST UPDATED :
199701
DATA ITEMS CITED :
12
MOLECULAR FORMULA :
C24-H31-F-O6
MOLECULAR WEIGHT :
434.55
WISWESSER LINE NOTATION :
L E5 B666 OV AHTTT&J A1 BF CQ E1 FV1OV1 FQ G1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
1 mg/kg
SEX/DURATION :
female 15-19 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Fertility - abortion
REFERENCE :
FESTAS Fertility and Sterility. (American Fertility Soc., 608 13th Ave. S, Birmingham, AL 35282) V.1- 1950- Volume(issue)/page/year: 22,735,1971
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
1200 ug/kg
SEX/DURATION :
female 12-13 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - musculoskeletal system
REFERENCE :
TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 23,15,1981
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
1200 ug/kg
SEX/DURATION :
female 12-13 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - body wall
REFERENCE :
DPTHDL Developmental Pharmacology and Therapeutics. (S. Karger Pub., Inc., 79 Fifth Ave., New York, NY 10003) V.1- 1980- Volume(issue)/page/year: 4,89,1982
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
2400 ug/kg
SEX/DURATION :
female 12-13 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)
REFERENCE :
DPTHDL Developmental Pharmacology and Therapeutics. (S. Karger Pub., Inc., 79 Fifth Ave., New York, NY 10003) V.1- 1980- Volume(issue)/page/year: 4,89,1982
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
12800 ug/kg
SEX/DURATION :
female 9-12 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)
REFERENCE :
SEIJBO Senten Ijo. Congenital Anomalies. (Nippon Senten Ijo Gakkai, c/o Kinki Daigaku Igakubu Kaibagaku Kyoshitsu, 380 Nishiyama, Sayama-cho, Mirami-Kawachi-gun, Osaka-fu, Japan) V.1-26, 1960-86. For publisher information, see CGANE7. Volume(issue)/page/year: 13,245,1973
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
12800 ug/kg
SEX/DURATION :
female 11-14 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)
REFERENCE :
SEIJBO Senten Ijo. Congenital Anomalies. (Nippon Senten Ijo Gakkai, c/o Kinki Daigaku Igakubu Kaibagaku Kyoshitsu, 380 Nishiyama, Sayama-cho, Mirami-Kawachi-gun, Osaka-fu, Japan) V.1-26, 1960-86. For publisher information, see CGANE7. Volume(issue)/page/year: 13,245,1973
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intravenous
DOSE :
128 mg/kg
SEX/DURATION :
female 11-14 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)
REFERENCE :
SEIJBO Senten Ijo. Congenital Anomalies. (Nippon Senten Ijo Gakkai, c/o Kinki Daigaku Igakubu Kaibagaku Kyoshitsu, 380 Nishiyama, Sayama-cho, Mirami-Kawachi-gun, Osaka-fu, Japan) V.1-26, 1960-86. For publisher information, see CGANE7. Volume(issue)/page/year: 13,245,1973
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Ocular
DOSE :
1200 ug/kg
SEX/DURATION :
female 10-13 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)
REFERENCE :
TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 16,175,1977
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Ocular
DOSE :
6 mg/kg
SEX/DURATION :
female 10-13 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - urogenital system
REFERENCE :
TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 16,175,1977
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
6 mg/kg
SEX/DURATION :
female 24-26 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - biochemical and metabolic
REFERENCE :
BCPCA6 Biochemical Pharmacology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.1- 1958- Volume(issue)/page/year: 27,1007,1978
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
9 mg/kg
SEX/DURATION :
female 5-7 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - other measures of fertility
REFERENCE :
BIREBV Biology of Reproduction. (Soc. for the Study of Reproduction, 309 W. Clark St., Champaign, IL 61820) V.1- 1969- Volume(issue)/page/year: 30,544,1984
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

9. Other Information
9.0 Originator
Dexacen,Central,US,1977
9.1 Uses
Dexamethasone acetate is used as a pharmaceutical primary standard to quantify the analyte in pharmaceutical formulations using chromatography ttechniques.
9.2 Usage
Dexamethasone has many uses in the treatment of cancer. Dexamethasone relieves inflammation in various parts of the body. To treat or prevent allergic reactions. As treatment of certain kinds of autoimmune diseases, skin conditions, asthma and other lung conditions. As treatment for a variety of cancers, such as leukemia, lymphoma, and multiple myeloma. It is also used for replacement therapy in adrenal insufficiency and in a screening test for the diagnosis of cushing's syndrome. Dexamethasone Acetate has also been determined to markedly decrease the number of activated macrophages. In addition, Dexamethasone Acetate has been observed to significantly decrease mRNA levels of TPH2 (tryptophan hydroxylase-2) in the raphe nuclei of C57/Bl6 mice.
9.3 Merck
2943
9.4 BRN
2342608
9.5 Chemical Properties
Off-White Solid
9.6 Uses
Protected Dexamethasone, a glucocorticoid anti-inflammatory agent.
9.7 Brand name
Decadron (Merck).
9.8 Safety Profile
Experimental teratogenic and reproductive effects. A steroid. When heated to decomposition it emits toxic fumes of F-.
9.9 Purification Methods
Dexamethasone 21-acetate is purified on neutral Al2O3 using CHCl3 as eluent, the fractions are evaporated, and the residue is recrystallised from CHCl3. It has max at 239nm. [Oliveto et al. J Am Chem Soc 8 0 4431 1958]. [Beilstein 8 IV 3501.]
10. Computational chemical data
  • Molecular Weight:434.504g/mol
  • Molecular Formula:C24H31FO6
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:434.21046687
  • Monoisotopic Mass:434.21046687
  • Complexity:910
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:101
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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