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17431-55-9

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Basic Information
CAS No.: 17431-55-9
Name: methyl 7-chloro-6,7,8-trideoxy-6-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}-1-thio-D-erythro-alpha-D-galacto-octopyranoside hydrochloride (1:1)
Article Data: 4
Molecular Structure:
Molecular Structure of 17431-55-9 (methyl 7-chloro-6,7,8-trideoxy-6-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}-1-thio-D-erythro-alpha-D-galacto-octopyranoside hydrochloride (1:1))
Formula: C18H33ClN2O5S•ClH
Molecular Weight: 461.50
Density: g/cm3
Boiling Point: 628.1°Cat760mmHg
Flash Point: 333.6°C
Hazard Symbols: Moderately toxic by ingestion.
Safety: A poison by intraperitoneal and intravenous route. Moderately toxic by subcutaneous and ingestion routes. When heated to decomposition it emits toxic vapors of NOx, SOx, HCl, and Cl.
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Chemistry

Product Name: 7-Epiclindamycin hydrochloride (CAS NO.17431-55-9)


Molecular Formula: C18H34Cl2N2O5S
Molecular Weight: 461.444g/mol
Mol File: 17431-55-9.mol
Boiling point: 628.1 °C at 760 mmHg
Flash Point: 333.6 °C
Enthalpy of Vaporization: 106.52 kJ/mol
Vapour Pressure: 2.07E-18 mmHg at 25°C
H-Bond Donor: 5
H-Bond Acceptor: 6
IUPAC Name: (2S,4R)-N-[(1S,2R)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,
5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-
propylpyrrolidine-2-carboxamide hydrochloride
Canonical SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl.Cl
Isomeric SMILES: CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H]
(O2)SC)O)O)O)[C@@H](C)Cl.Cl
InChI: InChI=1S/C18H33ClN2O5S.ClH/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)
16-14(23)13(22)15(24)18(26-16)27-4;/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,
25);1H/t9-,10-,11+,12-,13+,14-,15-,16-,18-;/m1./s1 
InChIKey: AUODDLQVRAJAJM-BOMBIWCESA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 262mg/kg (262mg/kg)   Antimicrobial Agents and Chemotherapy Vol. -, Pg. 727, 1966.
mouse LD50 intravenous 143mg/kg (143mg/kg)   Antimicrobial Agents and Chemotherapy Vol. -, Pg. 727, 1966.
mouse LD50 oral 1479mg/kg (1479mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 16, Pg. 773, 1969.
mouse LD50 subcutaneous 656mg/kg (656mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 16, Pg. 773, 1969.
rat LD50 intraperitoneal 279mg/kg (279mg/kg) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 16, Pg. 773, 1969.
rat LD50 oral 4022mg/kg (4022mg/kg) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 16, Pg. 773, 1969.
rat LD50 subcutaneous 891mg/kg (891mg/kg) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 16, Pg. 773, 1969.

Safety Profile

A poison by intraperitoneal and intravenous route. Moderately toxic by subcutaneous and ingestion routes. When heated to decomposition it emits toxic vapors of NOx, SOx, HCl, and Cl.

Specification

 7-Epiclindamycin hydrochloride ,its CAS NO. is 17431-55-9,the synonyms is 7-Deoxy-7(R)-chlorolincomycin hydrochloride ; 7-Epiclindamycin HCl ; D-erythro-D-galacto-Octopyranoside, methyl 7-(S)-chloro-6,7,8-trideoxy-6-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-, hydrochloride, trans-alpha- ; D-erythro-alpha-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-(((1-methyl-4-propyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-, monohydrochloride, (2S-trans)- .