ChemSpider 2D Image | (2alpha,3beta,5alpha,12alpha)-2,3-Dihydroxy-4,4-dimethyl-15-oxoergosta-8(14),9(11),24(28)-trien-12-yl acetate | C32H48O5

(2α,3β,5α,12α)-2,3-Dihydroxy-4,4-dimethyl-15-oxoergosta-8(14),9(11),24(28)-trien-12-yl acetate

  • Molecular FormulaC32H48O5
  • Average mass512.721 Da
  • Monoisotopic mass512.350159 Da
  • ChemSpider ID2280613

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2α,3β,5α,12α)-2,3-Dihydroxy-4,4-dimethyl-15-oxoergosta-8(14),9(11),24(28)-trien-12-yl acetate [ACD/IUPAC Name]
(2α,3β,5α,12α)-2,3-Dihydroxy-4,4-dimethyl-15-oxoergosta-8(14),9(11),24(28)-trien-12-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2α,3β,5α,12α)-2,3-dihydroxy-4,4-diméthyl-15-oxoergosta-8(14),9(11),24(28)-trién-12-yle [French] [ACD/IUPAC Name]
Ergosta-8(14),9(11),24(28)-trien-15-one, 12-(acetyloxy)-2,3-dihydroxy-4,4-dimethyl-, (2α,3β,5α,12α)- [ACD/Index Name]
(2R,3R,5R,10S,12S,13R,17R)-2,3-dihydroxy-4,4,10,13-tetramethyl-17-((R)-6-methyl-5-methyleneheptan-2-yl)-15-oxo-2,3,4,5,6,7,10,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl acetate
CHEMBL468459
Ergosta-8(14),9(11),24(28)-trien-15-one, 12-(acetyloxy)-2,3-dihydroxy-4,4-dimethyl-, (2α,3β,5α,.12α).-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL468459/

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS217998 [DBID]
AIDS-217998 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 610.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.0±6.0 kJ/mol
Flash Point: 187.1±25.0 °C
Index of Refraction: 1.550
Molar Refractivity: 145.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11895.34
ACD/KOC (pH 5.5): 28757.00
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11895.34
ACD/KOC (pH 7.4): 28757.00
Polar Surface Area: 84 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 457.4±5.0 cm3

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