ChemSpider 2D Image | (4aS,5aR,6aS,9aS,11bR)-9a,11b-Dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)tetradecahydrospiro[cyclopenta[1,2]phenanthro[8a,9-b]oxirene-3,2'-[1,3]dioxolan]-9-ol | C25H38O6

(4aS,5aR,6aS,9aS,11bR)-9a,11b-Dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)tetradecahydrospiro[cyclopenta[1,2]phenanthro[8a,9-b]oxirene-3,2'-[1,3]dioxolan]-9-ol

  • Molecular FormulaC25H38O6
  • Average mass434.566 Da
  • Monoisotopic mass434.266846 Da
  • ChemSpider ID23976582

  • defined stereocentres - 5 of 8 defined stereocentres

More details:

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

(4aS,5aR,6aS,9aS,11bR)-9a,11b-Dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)tetradecahydrospiro[cyclopenta[1,2]phenanthro[8a,9-b]oxirene-3,2'-[1,3]dioxolan]-9-ol [ACD/IUPAC Name]
Spiro[cyclopenta[1,2]phenanthro[8a,9-b]oxirene-3(4H),2'-[1,3]dioxolan]-9-ol, tetradecahydro-9a,11b-dimethyl-9-(2-methyl-1,3-dioxolan-2-yl)-, (4aS,5aR,6aS,9aS,11bR)- [ACD/Index Name]
(5β,6β)-Epoxy-17α-hydroxy-pregnane-3,20-dione-3,20-bis(ethyleneketal)
117898-52-9 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 552.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.8±6.0 kJ/mol
Flash Point: 287.9±30.1 °C
Index of Refraction: 1.585
Molar Refractivity: 113.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 56.01
ACD/KOC (pH 5.5): 620.89
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 56.01
ACD/KOC (pH 7.4): 620.89
Polar Surface Area: 70 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 339.4±5.0 cm3

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