ChemSpider 2D Image | (3S,7R,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-{(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]-2-hexanyl}-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (non-prefer red name) | C29H48O2

(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-{(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]-2-hexanyl}-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (non-prefer red name)

  • Molecular FormulaC29H48O2
  • Average mass428.690 Da
  • Monoisotopic mass428.365417 Da
  • ChemSpider ID30771016

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-{(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]-2-hexanyl}-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3,7-diol (non-preferr ed name) [German] [ACD/IUPAC Name]
(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-{(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]-2-hexanyl}-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (non-prefer red name) [ACD/IUPAC Name]
(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-Diméthyl-17-{(2R,5R)-5-[(1R,2R)-2-méthylcyclopropyl]-2-hexanyl}-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrène-3,7-diol (non-prefer red name) [French] [ACD/IUPAC Name]
7-β-hydroxypetrosterol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 540.1±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.0±6.0 kJ/mol
Flash Point: 223.5±21.4 °C
Index of Refraction: 1.550
Molar Refractivity: 128.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.27
ACD/LogD (pH 5.5): 7.21
ACD/BCF (pH 5.5): 177117.69
ACD/KOC (pH 5.5): 198738.56
ACD/LogD (pH 7.4): 7.21
ACD/BCF (pH 7.4): 177117.69
ACD/KOC (pH 7.4): 198738.56
Polar Surface Area: 40 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 43.0±5.0 dyne/cm
Molar Volume: 404.0±5.0 cm3

Click to predict properties on the Chemicalize site


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