ChemSpider 2D Image | (2alpha,3beta,5alpha,11beta,12alpha)-12-Acetoxy-3,11-dihydroxy-4,4-dimethylergosta-8,14,24(28)-trien-2-yl benzoate | C39H54O6

(2α,3β,5α,11β,12α)-12-Acetoxy-3,11-dihydroxy-4,4-dimethylergosta-8,14,24(28)-trien-2-yl benzoate

  • Molecular FormulaC39H54O6
  • Average mass618.843 Da
  • Monoisotopic mass618.392029 Da
  • ChemSpider ID2280620

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2α,3β,5α,11β,12α)-12-Acetoxy-3,11-dihydroxy-4,4-dimethylergosta-8,14,24(28)-trien-2-yl benzoate [ACD/IUPAC Name]
(2α,3β,5α,11β,12α)-12-Acetoxy-3,11-dihydroxy-4,4-dimethylergosta-8,14,24(28)-trien-2-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (2α,3β,5α,11β,12α)-12-acétoxy-3,11-dihydroxy-4,4-diméthylergosta-8,14,24(28)-trién-2-yle [French] [ACD/IUPAC Name]
Ergosta-8,14,24(28)-triene-2,3,11,12-tetrol, 4,4-dimethyl-, 12-acetate 2-benzoate, (2α,3β,5α,11β,12α)- [ACD/Index Name]
(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetoxy-3,11-dihydroxy-4,4,10,13-tetramethyl-17-((R)-6-methyl-5-methyleneheptan-2-yl)-2,3,4,5,6,7,10,11,12,13,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl benzoate
(2α,3β,5α,11β,12α)-12-(acetyloxy)-3,11-dihydroxy-4,4-dimethylergosta-8,14,24(28)-trien-2-yl benzoate
CHEMBL510890
Ergosta-8(14),9(11),24(28)-trien-15-one, 12-(acetyloxy)-2-phenylcarbonyloxy-3-hydroxy-3-4,4-dimethyl-, (2α,3β,5α, 11β, 12α).-

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

AIDS218005 [DBID]
AIDS-218005 [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: 689.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.1±3.0 kJ/mol
Flash Point: 203.6±25.0 °C
Index of Refraction: 1.571
Molar Refractivity: 176.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 9.15
ACD/LogD (pH 5.5): 8.58
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1113898.00
ACD/LogD (pH 7.4): 8.58
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1113896.75
Polar Surface Area: 93 Å2
Polarizability: 70.0±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 538.1±5.0 cm3

Click to predict properties on the Chemicalize site


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