ChemSpider 2D Image | (3beta,5alpha,12beta,14beta)-12-Acetoxy-3,14,17-trihydroxypregnan-20-yl benzoate | C30H42O7

(3β,5α,12β,14β)-12-Acetoxy-3,14,17-trihydroxypregnan-20-yl benzoate

  • Molecular FormulaC30H42O7
  • Average mass514.650 Da
  • Monoisotopic mass514.293030 Da
  • ChemSpider ID115413

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(3β,5α,12β,14β)-12-Acetoxy-3,14,17-trihydroxypregnan-20-yl benzoate [ACD/IUPAC Name]
(3β,5α,12β,14β)-12-Acetoxy-3,14,17-trihydroxypregnan-20-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (3β,5α,12β,14β)-12-acétoxy-3,14,17-trihydroxyprégnan-20-yle [French] [ACD/IUPAC Name]
Pregnane-3,12,14,17,20-pentol, 12-acetate 20-benzoate, (3β,5α,12β,14β)- [ACD/Index Name]
125472-06-2 [RN]
3,14,17-Trihydroxy-12-O-acetyl-20-O-benzoylpregnane
Drevogenin II
Pregnane-3,12,14,17,20-pentol, 12-acetate 20-benzoate, (3β,5α,12β,14β,17α)-
Pregnane-3,12,14,17,20-pentol,12-acetate 20-benzoate, (3b,5a,12b,14b,17a)- (9CI)
PREGNANE-3,12,14,17,20-PENTOL,12-ACETATE 20-BENZOATE,(35R,121417R)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 615.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 194.1±25.0 °C
Index of Refraction: 1.590
Molar Refractivity: 137.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 428.87
ACD/KOC (pH 5.5): 2665.75
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 428.86
ACD/KOC (pH 7.4): 2665.75
Polar Surface Area: 113 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 56.9±5.0 dyne/cm
Molar Volume: 408.7±5.0 cm3

Click to predict properties on the Chemicalize site


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