ChemSpider 2D Image | (1R,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-8-Ethyl-1,13-dihydroxy-5b,8,11a,13a-tetramethyl-1,2,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-3H-cyclopenta[a]chrysen-3-one | C27H42O3

(1R,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-8-Ethyl-1,13-dihydroxy-5b,8,11a,13a-tetramethyl-1,2,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-3H-cyclopenta[a]chrysen-3-one

  • Molecular FormulaC27H42O3
  • Average mass414.621 Da
  • Monoisotopic mass414.313385 Da
  • ChemSpider ID81424454

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-8-Ethyl-1,13-dihydroxy-5b,8,11a,13a-tetramethyl-1,2,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-3H-cyclopenta[a]chrysen-3-on [German] [ACD/IUPAC Name]
(1R,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-8-Ethyl-1,13-dihydroxy-5b,8,11a,13a-tetramethyl-1,2,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-3H-cyclopenta[a]chrysen-3-one [ACD/IUPAC Name]
(1R,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-8-Éthyl-1,13-dihydroxy-5b,8,11a,13a-tétraméthyl-1,2,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadécahydro-3H-cyclopenta[a]chrysén-3-one [French] [ACD/IUPAC Name]
3H-Cyclopenta[a]chrysen-3-one, 8-ethyl-1,2,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-1,13-dihydroxy-5b,8,11a,13a-tetramethyl-, (1R,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 548.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 95.2±6.0 kJ/mol
Flash Point: 299.6±26.6 °C
Index of Refraction: 1.566
Molar Refractivity: 119.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 6.08
ACD/BCF (pH 5.5): 24724.96
ACD/KOC (pH 5.5): 48550.26
ACD/LogD (pH 7.4): 6.08
ACD/BCF (pH 7.4): 24724.90
ACD/KOC (pH 7.4): 48550.15
Polar Surface Area: 58 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 366.2±5.0 cm3

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