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6696-47-5

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Basic Information
CAS No.: 6696-47-5
Name: (3R,5R,6S,7R,8R,11R,12S,13R,14S,15R)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside hydrochloride
Molecular Structure:
Molecular Structure of 6696-47-5 ((3R,5R,6S,7R,8R,11R,12S,13R,14S,15R)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside hydrochloride)
Formula: C35H61NO12•ClH
Molecular Weight: 724.43
Synonyms: (3R,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione,hydrochloride;Oleandomycin, Hydrochlorid;
Melting Point: 134-135°
Boiling Point: 802.6°C at 760 mmHg
Flash Point: 439.2°C
Safety: Poison by intravenous route. Moderately toxic by ingestion and subcutaneous routes. When heated to decomposition it emits very toxic fumes of NOx and HCl.
PSA: 165.98000
LogP: 2.71050
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Chemistry

IUPAC Name: (3R,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione hydrochloride
Synonyms of Oleandomycin hydrochloride (CAS NO.6696-47-5): Oleandomycin HCl ; Oleandomycin monohydrochloride ; Oxiraneheptanoic acid, 2-(3,5-dihydroxy-2,4-dimethylhexanoyl)-delta-((4-(dimethylamino)tetrahydro-3-hydroxy-6-methylpyran-2-yl)oxy)-alpha,gamma,epsilon-trimethyl-beta-((tetrahydro-5-hydroxy-4-methoxy-6-methylpyran-2-yl)oxy), mu-lactone, hydrochloride
InChI: InChI=1/C35H61NO12.ClH/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34;/h16-31,34,37-39H,12-15H2,1-11H3;1H/t16-,17-,18+,19-,20-,21-,22-,23+,24+,25+,26+,27+,28+,29-,30+,31+,34+,35-;/m1./s1
CAS NO: 6696-47-5
Molecular Formula: C35H62ClNO12
Molecular Weight: 724.3193
Molecular Structure :
H bond acceptors: 13
H bond donors: 3
Freely Rotating Bonds: 9
Polar Surface Area: 132.98Å2
Flash Point: 439.2 °C
Enthalpy of Vaporization: 132.9 kJ/mol
Boiling Point: 802.6 °C at 760 mmHg
Vapour Pressure: 8.49E-30 mmHg at 25°C

Toxicity Data With Reference

1.    

scu-rat LD50:10,000 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 8 (1958),386.
2.    

ivn-rat LD50:376 mg/kg

     ANTCAO    Antibiotics and Chemotherapy. 7 (1957),419.
3.    

orl-mus LD50:4000 mg/kg

     ANTCAO    Antibiotics and Chemotherapy. 7 (1957),419.
4.    

scu-mus LD50:2500 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 8 (1958),386.
5.    

ivn-mus LD50:550 mg/kg

     85ERAY    Antibiotics: Origin, Nature, and Properties. 1 (1978),30.

Safety Profile

Poison by intravenous route. Moderately toxic by ingestion and subcutaneous routes. When Oleandomycin hydrochloride (CAS NO.6696-47-5) is heated to decomposition, it emits very toxic fumes of NOx and HCl.