ChemSpider 2D Image | (1R,3aS,5aR,5bR,9S,11aR,13bS)-1-Acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethylicosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylic acid | C29H46O4

(1R,3aS,5aR,5bR,9S,11aR,13bS)-1-Acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethylicosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylic acid

  • Molecular FormulaC29H46O4
  • Average mass458.673 Da
  • Monoisotopic mass458.339600 Da
  • ChemSpider ID75561846

  • defined stereocentres - 7 of 10 defined stereocentres

More details:

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

(1R,3aS,5aR,5bR,9S,11aR,13bS)-1-Acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethylicosahydro-3aH-cyclopenta[a]chrysen-3a-carbonsäure [German] [ACD/IUPAC Name]
(1R,3aS,5aR,5bR,9S,11aR,13bS)-1-Acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethylicosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylic acid [ACD/IUPAC Name]
3aH-Cyclopenta[a]chrysene-3a-carboxylic acid, 1-acetyleicosahydro-9-hydroxy-5a,5b,8,8,11a-pentamethyl-, (1R,3aS,5aR,5bR,9S,11aR,13bS)- [ACD/Index Name]
Acide (1R,3aS,5aR,5bR,9S,11aR,13bS)-1-acétyl-9-hydroxy-5a,5b,8,8,11a-pentaméthylicosahydro-3aH-cyclopenta[a]chrysène-3a-carboxylique [French] [ACD/IUPAC 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: 568.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.9±6.0 kJ/mol
Flash Point: 311.4±19.7 °C
Index of Refraction: 1.535
Molar Refractivity: 129.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.62
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 1633.20
ACD/KOC (pH 5.5): 3354.74
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 25.96
ACD/KOC (pH 7.4): 53.32
Polar Surface Area: 75 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 414.5±3.0 cm3

Click to predict properties on the Chemicalize site


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