ChemSpider 2D Image | (3beta,5alpha,11alpha,12beta,14beta,17alpha)-12-Acetoxy-3-hydroxy-20-oxo-8,14-epoxypregnan-11-yl benzoate | C30H38O7

(3β,5α,11α,12β,14β,17α)-12-Acetoxy-3-hydroxy-20-oxo-8,14-epoxypregnan-11-yl benzoate

  • Molecular FormulaC30H38O7
  • Average mass510.618 Da
  • Monoisotopic mass510.261749 Da
  • ChemSpider ID23329984

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,5α,11α,12β,14β,17α)-12-Acetoxy-3-hydroxy-20-oxo-8,14-epoxypregnan-11-yl benzoate [ACD/IUPAC Name]
(3β,5α,11α,12β,14β,17α)-12-Acetoxy-3-hydroxy-20-oxo-8,14-epoxypregnan-11-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (3β,5α,11α,12β,14β,17α)-12-acétoxy-3-hydroxy-20-oxo-8,14-époxyprégnan-11-yle [French] [ACD/IUPAC Name]
Pregnan-20-one, 12-(acetyloxy)-11-(benzoyloxy)-8,14-epoxy-3-hydroxy-, (3β,5α,11α,12β,14β,17α)- [ACD/Index Name]
(3β,5α,11α,12β,14β,17α)-12-(acetyloxy)-3-hydroxy-20-oxo-8,14-epoxypregnan-11-yl benzoate
11α-O-benzoyl-12β- O-acetyltenacigenin B
11α-O-BENZOYL-12β-O-ACETYLTENACIGENIN B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 625.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 200.7±25.0 °C
Index of Refraction: 1.592
Molar Refractivity: 134.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 295.62
ACD/KOC (pH 5.5): 2042.46
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 295.62
ACD/KOC (pH 7.4): 2042.46
Polar Surface Area: 102 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 398.2±5.0 cm3

Click to predict properties on the Chemicalize site


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