ChemSpider 2D Image | (1R,3aS,5aR,5bR,7aR,14aR,14bR,16aR,16bR)-1-Isopropenyl-12-methoxy-5a,5b,8,8,14a-pentamethyl-2,3,4,5,5a,5b,6,7,7a,8,9,14,14a,14b,15,16,16a,16b-octadecahydrocyclopenta[7,8]phenanthro[2,1-b]carbazole-3a( 1H)-carboxylic acid | C37H51NO3

(1R,3aS,5aR,5bR,7aR,14aR,14bR,16aR,16bR)-1-Isopropenyl-12-methoxy-5a,5b,8,8,14a-pentamethyl-2,3,4,5,5a,5b,6,7,7a,8,9,14,14a,14b,15,16,16a,16b-octadecahydrocyclopenta[7,8]phenanthro[2,1-b]carbazole-3a( 1H)-carboxylic acid

  • Molecular FormulaC37H51NO3
  • Average mass557.806 Da
  • Monoisotopic mass557.386902 Da
  • ChemSpider ID24713576

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,3aS,5aR,5bR,7aR,14aR,14bR,16aR,16bR)-1-Isopropenyl-12-methoxy-5a,5b,8,8,14a-pentamethyl-2,3,4,5,5a,5b,6,7,7a,8,9,14,14a,14b,15,16,16a,16b-octadecahydrocyclopenta[7,8]phenanthro[2,1-b]carbazol-3a(1 H)-carbonsäure [German] [ACD/IUPAC Name]
(1R,3aS,5aR,5bR,7aR,14aR,14bR,16aR,16bR)-1-Isopropenyl-12-methoxy-5a,5b,8,8,14a-pentamethyl-2,3,4,5,5a,5b,6,7,7a,8,9,14,14a,14b,15,16,16a,16b-octadecahydrocyclopenta[7,8]phenanthro[2,1-b]carbazole-3a( 1H)-carboxylic acid [ACD/IUPAC Name]
Acide (1R,3aS,5aR,5bR,7aR,14aR,14bR,16aR,16bR)-1-isopropényl-12-méthoxy-5a,5b,8,8,14a-pentaméthyl-2,3,4,5,5a,5b,6,7,7a,8,9,14,14a,14b,15,16,16a,16b-octadécahydrocyclopenta[7,8]phénanthro[2,1-b]carbazo le-3a(1H)-carboxylique [French] [ACD/IUPAC Name]
Cyclopenta[7,8]phenanthro[2,1-b]carbazole-3a(1H)-carboxylic acid, 2,3,4,5,5a,5b,6,7,7a,8,9,14,14a,14b,15,16,16a,16b-octadecahydro-12-methoxy-5a,5b,8,8,14a-pentamethyl-1-(1-methylethenyl)-, (1R,3aS,5aR ,5bR,7aR,14aR,14bR,16aR,16bR)- [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: 665.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.8±3.0 kJ/mol
Flash Point: 356.1±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 165.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 11.35
ACD/LogD (pH 5.5): 9.48
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1275851.63
ACD/LogD (pH 7.4): 7.67
ACD/BCF (pH 7.4): 87928.66
ACD/KOC (pH 7.4): 20065.62
Polar Surface Area: 62 Å2
Polarizability: 65.8±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 498.1±3.0 cm3

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