ChemSpider 2D Image | (3S,3aR,5aS,5bR,7aR,9S,11aR,13aS,13bS)-3-Isopropyl-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene | C31H52O

(3S,3aR,5aS,5bR,7aR,9S,11aR,13aS,13bS)-3-Isopropyl-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene

  • Molecular FormulaC31H52O
  • Average mass440.744 Da
  • Monoisotopic mass440.401825 Da
  • ChemSpider ID114813877

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3S,3aR,5aS,5bR,7aR,9S,11aR,13aS,13bS)-3-Isopropyl-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen [German] [ACD/IUPAC Name]
(3S,3aR,5aS,5bR,7aR,9S,11aR,13aS,13bS)-3-Isopropyl-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene [ACD/IUPAC Name]
(3S,3aR,5aS,5bR,7aR,9S,11aR,13aS,13bS)-3-Isopropyl-9-méthoxy-3a,5a,8,8,11a,13a-hexaméthyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadécahydro-1H-cyclopenta[a]chrysène [French] [ACD/IUPAC Name]
1H-Cyclopenta[a]chrysene, 2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-(1-methylethyl)-, (3S,3aR,5aS,5bR,7aR,9S,11aR,13aS,13bS)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 484.9±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 248.4±21.4 °C
Index of Refraction: 1.524
Molar Refractivity: 136.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 11.54
ACD/LogD (pH 5.5): 10.64
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.64
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 9 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 36.6±5.0 dyne/cm
Molar Volume: 446.5±5.0 cm3

Click to predict properties on the Chemicalize site


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