ChemSpider 2D Image | (1R,3aS,5aR,5bR,7aR,9S,10R,10aR,10bR,12aR,12bR)-9-[(4-Hydroxy-3-methoxybenzoyl)oxy]-1-isopropenyl-10-(methoxycarbonyl)-5a,5b,8,8,10a-pentamethyloctadecahydrodicyclopenta[a,i]phenanthrene-3a(1H)-carbox ylic acid | C39H54O8

(1R,3aS,5aR,5bR,7aR,9S,10R,10aR,10bR,12aR,12bR)-9-[(4-Hydroxy-3-methoxybenzoyl)oxy]-1-isopropenyl-10-(methoxycarbonyl)-5a,5b,8,8,10a-pentamethyloctadecahydrodicyclopenta[a,i]phenanthrene-3a(1H)-carbox ylic acid

  • Molecular FormulaC39H54O8
  • Average mass650.841 Da
  • Monoisotopic mass650.381897 Da
  • ChemSpider ID76823314

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,3aS,5aR,5bR,7aR,9S,10R,10aR,10bR,12aR,12bR)-9-[(4-Hydroxy-3-methoxybenzoyl)oxy]-1-isopropenyl-10-(methoxycarbonyl)-5a,5b,8,8,10a-pentamethyloctadecahydrodicyclopenta[a,i]phenanthren-3a(1H)-carbons äure [German] [ACD/IUPAC Name]
(1R,3aS,5aR,5bR,7aR,9S,10R,10aR,10bR,12aR,12bR)-9-[(4-Hydroxy-3-methoxybenzoyl)oxy]-1-isopropenyl-10-(methoxycarbonyl)-5a,5b,8,8,10a-pentamethyloctadecahydrodicyclopenta[a,i]phenanthrene-3a(1H)-carbox ylic acid [ACD/IUPAC Name]
Acide (1R,3aS,5aR,5bR,7aR,9S,10R,10aR,10bR,12aR,12bR)-9-[(4-hydroxy-3-méthoxybenzoyl)oxy]-1-isopropényl-10-(méthoxycarbonyl)-5a,5b,8,8,10a-pentaméthyloctadécahydrodicyclopenta[a,i]phénanthrène-3a(1H)- carboxylique [French] [ACD/IUPAC Name]
Dicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acid, octadecahydro-2-[(4-hydroxy-3-methoxybenzoyl)oxy]-3,3,5a,5b,12b-pentamethyl-10-(1-methylethenyl)-, 1-methyl ester, (1R,2S,3aR,5aR,5bR,7aS,10R, 10aR,10bR,12aR,12bR)- [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: 708.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.8±3.0 kJ/mol
Flash Point: 209.9±26.4 °C
Index of Refraction: 1.577
Molar Refractivity: 177.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 9.96
ACD/LogD (pH 5.5): 8.05
ACD/BCF (pH 5.5): 452766.97
ACD/KOC (pH 5.5): 204734.08
ACD/LogD (pH 7.4): 6.19
ACD/BCF (pH 7.4): 6170.93
ACD/KOC (pH 7.4): 2790.40
Polar Surface Area: 119 Å2
Polarizability: 70.3±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 535.0±5.0 cm3

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