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Home> Encyclopedia >   /  Organic Intermediates  /  Pharmaceuticals and Biochemicals  /  Pharmaceuticals and Biochemicals  /  Pharmaceutical Intermediates  /  Pharmaceutical Intermediates
3521-62-8 structure

erythromycin estolate

Iupac Name:[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] propanoate;dodecyl hydrogen sulfate
CAS No.:3521-62-8
EINECS(EC#): 222-532-4
Molecular Weight:1056.39000
Molecular Formula:C52H97NO18S (isomer)
1. Names and Identifiers
1.1 Synonyms

1.2 Inchi
InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1
1.3 InChkey
AWMFUEJKWXESNL-JZBHMOKNSA-N
1.4 Canonical Smiles
CCCCCCCCCCCCOS(=O)(=O)O.CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O
1.5 Isomers Smiles
CCCCCCCCCCCCOS(=O)(=O)O.CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@](
[C@@H](C([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)
N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O
2. 3D Conformer
3. Properties
3.1 Appearance
Long needles
3.2 Melting Point
135-140ºC dec.
3.3 Boiling Point
827.7ºC at 760 mmHg
3.4 Flash Point
454.4ºC
3.5 Stability
Stable at normal temperatures and pressures.
3.5 Stability
4. Safety and Handling
4.1 Hazard Codes
Xn
4.2 Risk Statements
R22; R42/43
4.3 Safety Statements
S22-S36
4.4 Safety

Hazard Codes:?HarmfulXn,IrritantXi
Risk Statements: 22-42/43-36/37/38?
R22:Harmful if swallowed.?
R36/37/38:Irritating to eyes, respiratory system and skin.?
R42/43:May cause sensitization by inhalation and skin contact.
Safety Statements: 22-36-26?
S22:Do not breathe dust.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.

4.5 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 6450mg/kg (6450mg/kg) ? Drugs in Japan Vol. -, Pg. 211, 1990.
mouse LD50 subcutaneous > 6450mg/kg (6450mg/kg) ? Drugs in Japan Vol. -, Pg. 211, 1990.
rat LD50 oral 1447mg/kg (1447mg/kg) ? Toxicology and Applied Pharmacology. Vol. 18, Pg. 185, 1971.
rat LD50 subcutaneous > 6450mg/kg (6450mg/kg) ? Drugs in Japan Vol. -, Pg. 211, 1990.
women TDLo unreported 100mg/kg/5D-I (100mg/kg) LIVER: CHANGE IN GALL BLADDER STRUCTURE OR FUNCTION Clinical Pharmacology and Therapeutics Vol. 6, Pg. 788, 1965.

4.6 Specification

It is a macrolide antibiotic that has an antimicrobial spectrum similar to or slightly wider than that of penicillin.?Erythromycin estolate (CAS NO.3521-62-8) inhibits the cytochrome P450 system, particularly the CYP3A4 isozyme, which can cause it to affect the metabolism of many different drugs. It?is not recommended when using clindamycin containing products, even topical products such as duac or benzaclin. In general, the simultaneous use two different erythromycin derivatives should be avoided as drugs in this macrolide family share a common mechanism of action.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1

Respiratory sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H317 May cause an allergic skin reaction

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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.

P284 [In case of inadequate ventilation] wear respiratory protection.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

7. Computational chemical data
  • Molecular Weight:1056.39000g/mol
  • Molecular Formula:C52H97NO18S
  • Compound Is Canonicalized:True
  • Exact Mass:1055.643
  • Monoisotopic Mass:1055.643
  • Complexity:1550
  • Rotatable Bond Count:22
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:19
  • Topological Polar Surface Area:272A^2
  • Heavy Atom Count:72
  • Defined Atom Stereocenter Count:18
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcfB+PgBAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAACAAADXzxgAcCCAMABoAI AICQCDAAAAAAAAAAAAEIAAATEBYAgAAnQAAHIAAXAAHK7PzOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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