ChemSpider 2D Image | (1S,3aS,5aR,6aR,9aS,10aR,10bR,12aR)-1-{(4R,5R)-5-[(2R)-2-Ethyl-3-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl}-3a-hydroxy-8,8,10a,12a-tetramethyl-1,2,3,3a,5a,6,6a,9a,10,10a,10b,11,12,12a-t etradecahydro-5H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-5-one | C35H56O7

(1S,3aS,5aR,6aR,9aS,10aR,10bR,12aR)-1-{(4R,5R)-5-[(2R)-2-Ethyl-3-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl}-3a-hydroxy-8,8,10a,12a-tetramethyl-1,2,3,3a,5a,6,6a,9a,10,10a,10b,11,12,12a-t etradecahydro-5H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-5-one

  • Molecular FormulaC35H56O7
  • Average mass588.815 Da
  • Monoisotopic mass588.402588 Da
  • ChemSpider ID28526601

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,3aS,5aR,6aR,9aS,10aR,10bR,12aR)-1-{(4R,5R)-5-[(2R)-2-Ethyl-3-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl}-3a-hydroxy-8,8,10a,12a-tetramethyl-1,2,3,3a,5a,6,6a,9a,10,10a,10b,11,12,12a-t etradecahydro-5H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-5-on [German] [ACD/IUPAC Name]
(1S,3aS,5aR,6aR,9aS,10aR,10bR,12aR)-1-{(4R,5R)-5-[(2R)-2-Ethyl-3-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl}-3a-hydroxy-8,8,10a,12a-tetramethyl-1,2,3,3a,5a,6,6a,9a,10,10a,10b,11,12,12a-t etradecahydro-5H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-5-one [ACD/IUPAC Name]
(1S,3aS,5aR,6aR,9aS,10aR,10bR,12aR)-1-{(4R,5R)-5-[(2R)-2-Éthyl-3-hydroxy-3-méthylbutyl]-2,2,4-triméthyl-1,3-dioxolan-4-yl}-3a-hydroxy-8,8,10a,12a-tétraméthyl-1,2,3,3a,5a,6,6a,9a,10,10a,10b,11,12,12a-t étradécahydro-5H-cyclopenta[7,8]phénanthro[2,3-d][1,3]dioxol-5-one [French] [ACD/IUPAC Name]
5H-Cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-5-one, 1-[(4R,5R)-5-[(2R)-2-ethyl-3-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-1,2,3,3a,5a,6,6a,9a,10,10a,10b,11,12,12a-tetradecahydro-3a- hydroxy-8,8,10a,12a-tetramethyl-, (1S,3aS,5aR,6aR,9aS,10aR,10bR,12aR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 658.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.9±6.0 kJ/mol
Flash Point: 197.8±25.0 °C
Index of Refraction: 1.556
Molar Refractivity: 161.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1812.35
ACD/KOC (pH 5.5): 7479.05
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1812.35
ACD/KOC (pH 7.4): 7479.05
Polar Surface Area: 94 Å2
Polarizability: 64.1±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 502.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement