ChemSpider 2D Image | 2-[(4aR,5aS,9R,9aS,11bR)-9-Hydroxy-9a,11b-dimethyltetradecahydrospiro[cyclopenta[1,2]phenanthro[8a,9-b]oxirene-3,2'-[1,3]dioxolan]-9-yl]-2-oxoethyl acetate | C25H36O7

2-[(4aR,5aS,9R,9aS,11bR)-9-Hydroxy-9a,11b-dimethyltetradecahydrospiro[cyclopenta[1,2]phenanthro[8a,9-b]oxirene-3,2'-[1,3]dioxolan]-9-yl]-2-oxoethyl acetate

  • Molecular FormulaC25H36O7
  • Average mass448.549 Da
  • Monoisotopic mass448.246094 Da
  • ChemSpider ID71299263

  • defined stereocentres - 5 of 8 defined stereocentres

More details:

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

2-[(4aR,5aS,9R,9aS,11bR)-9-Hydroxy-9a,11b-dimethyltetradecahydrospiro[cyclopenta[1,2]phenanthro[8a,9-b]oxirene-3,2'-[1,3]dioxolan]-9-yl]-2-oxoethyl acetate [ACD/IUPAC Name]
Ethanone, 2-(acetyloxy)-1-[(4aR,5aS,9R,9aS,11bR)-tetradecahydro-9-hydroxy-9a,11b-dimethylspiro[cyclopenta[1,2]phenanthro[8a,9-b]oxirene-3(4H),2'-[1,3]dioxolan]-9-yl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 576.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.1±6.0 kJ/mol
Flash Point: 191.7±23.6 °C
Index of Refraction: 1.576
Molar Refractivity: 114.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.53
ACD/KOC (pH 5.5): 584.89
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.52
ACD/KOC (pH 7.4): 584.89
Polar Surface Area: 95 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 345.5±5.0 cm3

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