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

(3aS,5aR,6aR,9aS,10aR,12aR)-8-Ethyl-1-[(4R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-3a-hydroxy-8,10a,12a-trimethyl-1,2,3,3a,5a,6,6a,9a,10,10a,10b,11,12,12a-tetradecahydro-5 H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-5-one

  • Molecular FormulaC35H56O7
  • Average mass588.815 Da
  • Monoisotopic mass588.402588 Da
  • ChemSpider ID17470675

  • defined stereocentres - 7 of 12 defined stereocentres

More details:

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

(3aS,5aR,6aR,9aS,10aR,12aR)-8-Ethyl-1-[(4R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-3a-hydroxy-8,10a,12a-trimethyl-1,2,3,3a,5a,6,6a,9a,10,10a,10b,11,12,12a-tetradecahydro-5 H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-5-on [German] [ACD/IUPAC Name]
(3aS,5aR,6aR,9aS,10aR,12aR)-8-Ethyl-1-[(4R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-3a-hydroxy-8,10a,12a-trimethyl-1,2,3,3a,5a,6,6a,9a,10,10a,10b,11,12,12a-tetradecahydro-5 H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-5-one [ACD/IUPAC Name]
(3aS,5aR,6aR,9aS,10aR,12aR)-8-Éthyl-1-[(4R)-2-éthyl-5-(3-hydroxy-3-méthylbutyl)-2,4-diméthyl-1,3-dioxolan-4-yl]-3a-hydroxy-8,10a,12a-triméthyl-1,2,3,3a,5a,6,6a,9a,10,10a,10b,11,12,12a-tétradécahydro-5 H-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, 8-ethyl-1-[(4R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-1,2,3,3a,5a,6,6a,9a,10,10a,10b,11,12,12a-tetradecahydro-3a-hyd roxy-8,10a,12a-trimethyl-, (3aS,5aR,6aR,9aS,10aR,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: 662.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.5±6.0 kJ/mol
Flash Point: 199.3±25.0 °C
Index of Refraction: 1.557
Molar Refractivity: 161.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2311.22
ACD/KOC (pH 5.5): 8900.89
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2311.22
ACD/KOC (pH 7.4): 8900.89
Polar Surface Area: 94 Å2
Polarizability: 64.1±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 501.9±5.0 cm3

Click to predict properties on the Chemicalize site


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