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10163-83-4

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Basic Information
CAS No.: 10163-83-4
Name: 11α-Acetoxy-3β,14β-dihydroxy-12β-[(3-methyl-1-oxobutyl)oxy]pregn-5-en-20-one
Article Data: 2
Molecular Structure:
Molecular Structure of 10163-83-4 (11α-Acetoxy-3β,14β-dihydroxy-12β-[(3-methyl-1-oxobutyl)oxy]pregn-5-en-20-one)
Formula: C28H42 O7
Molecular Weight: 490.637
Synonyms: 14b-Pregn-5-en-20-one, 3b,11a,12b,14-tetrahydroxy-, 11-acetate 12-isovalerate (7CI,8CI); Drevogenin A(6CI); Isovaleric acid, 12-ester with 3b,11a,12b,14-tetrahydroxy-14b-pregn-5-en-20-one 11-acetate
Density: 1.2g/cm3
Boiling Point: 586.6°Cat760mmHg
Flash Point: 185.2°C
Hazard Symbols: A poison.
Safety: A poison by intravenous route. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 110.13000
LogP: 3.73960
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Chemistry

Molecule structure of Drevogenin A (CAS NO.10163-83-4):

IUPAC Name: [(3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-Acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate 
Molecular Weight: 490.62888 g/mol
Molecular Formula: C28H42O7 
Density: 1.2 g/cm3 
Boiling Point: 586.6 °C at 760 mmHg 
Flash Point: 185.2 °C
Index of Refraction: 1.55
Molar Refractivity: 129.97 cm3
Molar Volume: 407.6 cm3
Polarizability: 51.52×10-24 cm3
Surface Tension: 49.7 dyne/cm 
Enthalpy of Vaporization: 100.57 kJ/mol
Vapour Pressure: 3.31E-16 mmHg at 25 °C
XLogP3-AA: 2.9
H-Bond Donor: 2
H-Bond Acceptor: 7
Rotatable Bond Count: 7
Tautomer Count: 3
Exact Mass: 490.293054
MonoIsotopic Mass: 490.293054
Topological Polar Surface Area: 110
Heavy Atom Count: 35
Complexity: 924
Defined Atom StereoCenter Count: 9
Canonical SMILES: CC(C)CC(=O)OC1C(C2C(CC=C3C2(CCC(C3)O)C)C4(C1(C(CC4)C(=O)C)C)O)OC(=O)C
Isomeric SMILES: CC(C)CC(=O)O[C@@H]1[C@H]([C@H]2[C@@H](CC=C3[C@@]2(CC[C@@H](C3)O)C)[C@@]4([C@]1([C@H](CC4)C(=O)C)C)O)OC(=O)C
InChI: InChI=1S/C28H42O7/c1-15(2)13-22(32)35-25-24(34-17(4)30)23-21(8-7-18-14-19(31)9-11-26(18,23)5)28(33)12-10-20(16(3)29)27(25,28)6/h7,15,19-21,23-25,31,33H,8-14H2,1-6H3/t19-,20+,21+,23+,24-,25+,26-,27-,28-/m0/s1
InChIKey: VZYFPJYRFFDDKS-GJULNNQYSA-N

Toxicity Data With Reference

1.    

ivn-cat LD :>20 mg/kg

     JMCMAR    Journal of Medicinal Chemistry. 13 (1970),1029.

Safety Profile

A poison by intravenous route. When heated to decomposition it emits acrid smoke and irritating vapors.

Specification

 Drevogenin A (CAS NO.10163-83-4) is also named as 14-beta-Pregn-5-en-20-one, 3-beta,11-alpha,12-beta,14-
tetrahydroxy-, 11-acetate 12-isovalerate ; Pregn-5-en-20-one, 11-(acetyloxy)-3,14-dihydroxy-12-(3-methyl-1-oxobutoxy)-, (3-beta,11-alpha,12-beta,14-beta)- .