ChemSpider 2D Image | 2-[(4aR,4bS,5S,6aS,6bS,8S,9aR,10aS,10bS)-8-Cyclohexyl-5-hydroxy-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-oxoethyl 2-m ethylpropanoate | C32H44O7

2-[(4aR,4bS,5S,6aS,6bS,8S,9aR,10aS,10bS)-8-Cyclohexyl-5-hydroxy-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-oxoethyl 2-m ethylpropanoate

  • Molecular FormulaC32H44O7
  • Average mass540.688 Da
  • Monoisotopic mass540.308716 Da
  • ChemSpider ID9562058

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

2-[(4aR,4bS,5S,6aS,6bS,8S,9aR,10aS,10bS)-8-Cyclohexyl-5-hydroxy-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-oxoethyl 2-m ethylpropanoate [ACD/IUPAC Name]
2-[(4aR,4bS,5S,6aS,6bS,8S,9aR,10aS,10bS)-8-Cyclohexyl-5-hydroxy-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-oxoethyl-2-m ethylpropanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de 2-[(4aR,4bS,5S,6aS,6bS,8S,9aR,10aS,10bS)-8-cyclohexyl-5-hydroxy-4a,6a-diméthyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodécahydro-6bH-naphto[2',1':4,5]indéno[1,2-d][1,3]dioxol- 6b-yl]-2-oxoéthyle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, 2-[(4aR,4bS,5S,6aS,6bS,8S,9aR,10aS,10bS)-8-cyclohexyl-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-5-hydroxy-4a,6a-dimethyl-2-oxo-6bH-naphth[2',1':4,5]indeno[1,2-d][1,3]di oxol-6b-yl]-2-oxoethyl ester [ACD/Index Name]
[11β,16α(S)]-16,17-[(Cyclohexylmethylene)bis(oxy)]-11-hydroxy-21-(2-methyl-1-oxopropoxy)-preg
141845-81-0 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 665.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.9±6.0 kJ/mol
Flash Point: 210.0±25.0 °C
Index of Refraction: 1.576
Molar Refractivity: 144.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 8247.96
ACD/KOC (pH 5.5): 22126.42
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 8247.96
ACD/KOC (pH 7.4): 22126.42
Polar Surface Area: 99 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 437.0±5.0 cm3

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