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Dutasteride structure
Dutasteride structure

Dutasteride

Iupac Name:(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,
11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,
4-f]quinoline-1-carboxamide
CAS No.:164656-23-9
Molecular Weight:528.529719
Introduction: Used in the treatment of benign prostatic hyperplasia. Dual inhibitor of 5a-reductase isoenzymes type 1 and 2; structurally related to Finasteride. View more+
1. Names and Identifiers
1.1 Name
Dutasteride
1.2 Synonyms

(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-[2,5-Bis(trifluoromethyl)phenyl]-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-1H-indeno[5,4-f]quinoline-7-carboxamide (5α,17β)-N-[(2,5-Bis(trifluoromethyl)phenyl]-3-oxo-4-aza-5-androst-1-ene-17-carboxamide 1H-Indeno(5,4-f)quinoline-7-carboxamide,N-(2,5-bis(trifluoromethyl)phenyl)-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)- 1H-Indeno[5,4-f]quinoline-7-carboxamide, N-[2,5-bis(trifluoromethyl)phenyl]-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)- 4-Azaandrost-1-ene-17-carboxamide, N-[2,5-bis(trifluoromethyl)phenyl]-3-oxo-, (5α,17β)- 4-Azaandrost-1-ene-17-carboxamide,N-[2,5-bis(trifluoromethyl)phenyl]-3-oxo-, (5a,17b)- alpha,alpha,alpha,alpha',alpha',alpha'-Hexafluoro-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxy-2',5'-xylidide Avodart Avolve GG 745 GI 198745 Veltride

1.3 CAS No.
164656-23-9
1.4 CID
6918296
1.5 EINECS(EC#)
1308068-626-2
1.6 Molecular Formula
C27H30F6N2O2 (isomer)
1.7 Inchi
InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1
1.8 InChkey
JWJOTENAMICLJG-QWBYCMEYSA-N
1.9 Canonical Smiles
CC12CCC3C(C1CCC2C(=O)NC4=C(C=CC(=C4)C(F)(F)F)C(F)(F)F)CCC5C3(C=CC(=O)N5)C
1.10 Isomers Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC4=C(C=CC(=C4)C(F)(F)F)C(F)(F)F)CC[C@@H]5[C@@]3(C=CC(=O)N5)C
2. Properties
3.1 Density
1.303
3.1 Melting point
242-250℃
3.1 Boiling point
620.3 °C at 760 mmHg
3.1 Refractive index
1.523
3.1 Flash Point
329 °C
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
528.22100
3.1 PSA
58.20000
3.1 logP
6.97790
3.1 Solubility
DMSO: soluble2mg/mL, clear
3.2 Appearance
White Crystalline Solid
3.3 Chemical Properties
White Crystalline Solid
3.4 Color/Form
Powder
3.5 pKa
13.32±0.70(Predicted)
3.6 Water Solubility
soluble in ethanol (44 mg/mL), methanol (64 mg/mL) and polyethylene glycol 400 (3 mg/mL), but it is insoluble in water.
3. Use and Manufacturing
4.1 Definition
ChEBI: Finasteride in which the tert-butyl group is replaced by a 2,5-bis(trifluoromethyl)phenyl group. A synthetic 4-azasteroid, dutasteride is a selective inhibitor of both the type 1 and type 2 isoforms of steroid 5alpha-reductase an intracellular enzyme that converts testosterone to 5alpha-dihydrotestosterone. Dutasteride is used for the treatment of symptomatic benign prostatic hyperplasia in men with an enlarged prostate gland.
4.2 Usage
Used in the treatment of benign prostatic hyperplasia. Dual inhibitor of 5a-reductase isoenzymes type 1 and 2; structurally related to Finasteride.
4. Safety and Handling
5.1 Specification

The teratogenic effect of?Dutasteride (CAS NO.164656-23-9):?
?Dutasteride is harmful to male children. Women who are pregnant should not handle the capsules, as inadvertent consumption could cause birth defects of the male fetus.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

P273 Avoid release to the environment.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

7. Other Information
7.0 Side Effects
Erectile dysfunction, reduced libido, breast diseases (including enlarged or swelling breasts), ejaculation difficulties and dizziness.
7.1 Contradictions
Not to be used by women and children.
7.2 Chemical Properties
White Crystalline Solid
7.3 Uses
Used in the treatment of benign prostatic hyperplasia. Dual inhibitor of 5a-reductase isoenzymes type 1 and 2; structurally related to Finasteride.
7.4 Uses
Used in the treatment of benign prostatic hyperplasia. Dual inhibitor of 5α-reductase isoenzymes type 1 and 2; structurally related to Finasteride.
7.5 Uses
antihypertensive, ACE inhiibitor
7.6 Uses
Dutasteride is a dual inhibitor of 5α-reductase isoenzymes type 1 and 2; structurally related to Finasteride (F342000). Dutasteride is used in the treatment of benign prostatic hyperplasia.
7.7 Definition
ChEBI: Finasteride in which the tert-butyl group is replaced by a 2,5-bis(trifluoromethyl)phenyl group. A synthetic 4-azasteroid, dutasteride is a selective inhibitor of both the type 1 and type 2 isoforms of steroid 5alpha-reductase an intracellular enzyme that converts testosterone to 5alpha-dihydrotestosterone. Dutasteride is used for the treatment of symptomatic benign prostatic hyperplasia in men with an enlarged prostate gland.
7.8 Brand name
Avodart (GlaxoSmithKline).
8. Computational chemical data
  • Molecular Weight:528.529719g/mol
  • Molecular Formula:C27H30F6N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:528.22114718
  • Monoisotopic Mass:528.22114718
  • Complexity:964
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:58.2
  • Heavy Atom Count:37
  • Defined Atom Stereocenter Count:7
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
9. Question & Answer
  • First move would be asking your pharmacy to check with their wholesaler. If that is no help, ask whomever prescribed it for you just where their patients get it.
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