ChemSpider 2D Image | (1S,2S,4aR,4bR,6aR,10aR,12aR)-1-(2-Carboxyethyl)-2-isopropenyl-1,4a,6a,9,9-pentamethyl-2,3,4,4a,5,6,6a,7,8,9,10,10a,12,12a-tetradecahydro-4b(1H)-chrysenecarboxylic acid | C30H46O4

(1S,2S,4aR,4bR,6aR,10aR,12aR)-1-(2-Carboxyethyl)-2-isopropenyl-1,4a,6a,9,9-pentamethyl-2,3,4,4a,5,6,6a,7,8,9,10,10a,12,12a-tetradecahydro-4b(1H)-chrysenecarboxylic acid

  • Molecular FormulaC30H46O4
  • Average mass470.684 Da
  • Monoisotopic mass470.339600 Da
  • ChemSpider ID28521769

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,2S,4aR,4bR,6aR,10aR,12aR)-1-(2-Carboxyethyl)-2-isopropenyl-1,4a,6a,9,9-pentamethyl-2,3,4,4a,5,6,6a,7,8,9,10,10a,12,12a-tetradecahydro-4b(1H)-chrysencarbonsäure [German] [ACD/IUPAC Name]
(1S,2S,4aR,4bR,6aR,10aR,12aR)-1-(2-Carboxyethyl)-2-isopropenyl-1,4a,6a,9,9-pentamethyl-2,3,4,4a,5,6,6a,7,8,9,10,10a,12,12a-tetradecahydro-4b(1H)-chrysenecarboxylic acid [ACD/IUPAC Name]
1-Chrysenepropanoic acid, 4b-carboxy-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydro-1,4a,6a,9,9-pentamethyl-2-(1-methylethenyl)-, (1S,2S,4aR,4bR,6aR,10aR,12aR)- [ACD/Index Name]
Acide (1S,2S,4aR,4bR,6aR,10aR,12aR)-1-(2-carboxyéthyl)-2-isopropényl-1,4a,6a,9,9-pentaméthyl-2,3,4,4a,5,6,6a,7,8,9,10,10a,12,12a-tétradécahydro-4b(1H)-chrysènecarboxylique [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: 587.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 95.9±6.0 kJ/mol
Flash Point: 323.3±26.6 °C
Index of Refraction: 1.550
Molar Refractivity: 135.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.19
ACD/LogD (pH 5.5): 6.69
ACD/BCF (pH 5.5): 24694.25
ACD/KOC (pH 5.5): 13761.62
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 43.02
ACD/KOC (pH 7.4): 23.98
Polar Surface Area: 75 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 424.6±5.0 cm3

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