ChemSpider 2D Image | (3S,3aS,4R,7aR,9R,11aS,13aR,13bR)-4-Hydroxy-3,9-diisopropenyl-3a,13a,13b-trimethyl-6-oxooctadecahydrocyclopenta[7,8]phenanthro[10,1-bc]oxepine-11a(1H)-carboxylic acid | C30H44O5

(3S,3aS,4R,7aR,9R,11aS,13aR,13bR)-4-Hydroxy-3,9-diisopropenyl-3a,13a,13b-trimethyl-6-oxooctadecahydrocyclopenta[7,8]phenanthro[10,1-bc]oxepine-11a(1H)-carboxylic acid

  • Molecular FormulaC30H44O5
  • Average mass484.667 Da
  • Monoisotopic mass484.318878 Da
  • ChemSpider ID90615940

  • defined stereocentres - 8 of 11 defined stereocentres

More details:

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

(3S,3aS,4R,7aR,9R,11aS,13aR,13bR)-4-Hydroxy-3,9-diisopropenyl-3a,13a,13b-trimethyl-6-oxooctadecahydrocyclopenta[7,8]phenanthro[10,1-bc]oxepin-11a(1H)-carbonsäure [German] [ACD/IUPAC Name]
(3S,3aS,4R,7aR,9R,11aS,13aR,13bR)-4-Hydroxy-3,9-diisopropenyl-3a,13a,13b-trimethyl-6-oxooctadecahydrocyclopenta[7,8]phenanthro[10,1-bc]oxepine-11a(1H)-carboxylic acid [ACD/IUPAC Name]
Acide (3S,3aS,4R,7aR,9R,11aS,13aR,13bR)-4-hydroxy-3,9-diisopropényl-3a,13a,13b-triméthyl-6-oxooctadécahydrocyclopenta[7,8]phénanthro[10,1-bc]oxépine-11a(1H)-carboxylique [French] [ACD/IUPAC Name]
Cyclopenta[7,8]phenanthro[10,1-bc]oxepin-11a(1H)-carboxylic acid, octadecahydro-4-hydroxy-3a,13a,13b-trimethyl-3,9-bis(1-methylethenyl)-6-oxo-, (3S,3aS,4R,7aR,9R,11aS,13aR,13bR)- [ACD/Index Name]
(1R,2R,5S,8R,12R,16R,17S,18S)-16-hydroxy-1,2,17-trimethyl-14-oxo-8,18-bis(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.02,10.05,9.017,21]henicosane-5-carboxylic acid
89353-99-1 [RN]
Chiisanogenin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 620.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.4±6.0 kJ/mol
Flash Point: 197.4±25.0 °C
Index of Refraction: 1.547
Molar Refractivity: 134.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 1288.08
ACD/KOC (pH 5.5): 3076.51
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 20.24
ACD/KOC (pH 7.4): 48.34
Polar Surface Area: 84 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 423.5±3.0 cm3

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