ChemSpider 2D Image | (1R,3aS,5aR,5bR,7aR,8S,12aR,12bR,14aR,14bR)-8-(Acetoxymethyl)-10-acetyl-1-isopropenyl-5a,5b,8,12a-tetramethyl-2,3,4,5,5a,5b,6,7,7a,8,10,12,12a,12b,13,14,14a,14b-octadecahydrocyclopenta[7,8]phenanthro[ 1,2-f]indazole-3a(1H)-carboxylic acid | C35H50N2O5

(1R,3aS,5aR,5bR,7aR,8S,12aR,12bR,14aR,14bR)-8-(Acetoxymethyl)-10-acetyl-1-isopropenyl-5a,5b,8,12a-tetramethyl-2,3,4,5,5a,5b,6,7,7a,8,10,12,12a,12b,13,14,14a,14b-octadecahydrocyclopenta[7,8]phenanthro[ 1,2-f]indazole-3a(1H)-carboxylic acid

  • Molecular FormulaC35H50N2O5
  • Average mass578.782 Da
  • Monoisotopic mass578.371948 Da
  • ChemSpider ID58133696

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,3aS,5aR,5bR,7aR,8S,12aR,12bR,14aR,14bR)-8-(Acetoxymethyl)-10-acetyl-1-isopropenyl-5a,5b,8,12a-tetramethyl-2,3,4,5,5a,5b,6,7,7a,8,10,12,12a,12b,13,14,14a,14b-octadecahydrocyclopenta[7,8]phenanthro[ 1,2-f]indazol-3a(1H)-carbonsäure [German] [ACD/IUPAC Name]
(1R,3aS,5aR,5bR,7aR,8S,12aR,12bR,14aR,14bR)-8-(Acetoxymethyl)-10-acetyl-1-isopropenyl-5a,5b,8,12a-tetramethyl-2,3,4,5,5a,5b,6,7,7a,8,10,12,12a,12b,13,14,14a,14b-octadecahydrocyclopenta[7,8]phenanthro[ 1,2-f]indazole-3a(1H)-carboxylic acid [ACD/IUPAC Name]
Acide (1R,3aS,5aR,5bR,7aR,8S,12aR,12bR,14aR,14bR)-8-(acétoxyméthyl)-10-acétyl-1-isopropényl-5a,5b,8,12a-tétraméthyl-2,3,4,5,5a,5b,6,7,7a,8,10,12,12a,12b,13,14,14a,14b-octadécahydrocyclopenta[7,8]phéna nthro[1,2-f]indazole-3a(1H)-carboxylique [French] [ACD/IUPAC Name]
Cyclopenta[7,8]phenanthro[1,2-f]indazole-3a(1H)-carboxylic acid, 10-acetyl-8-[(acetyloxy)methyl]-2,3,4,5,5a,5b,6,7,7a,8,10,12,12a,12b,13,14,14a,14b-octadecahydro-5a,5b,8,12a-tetramethyl-1-(1-methyleth enyl)-, (1R,3aS,5aR,5bR,7aR,8S,12aR,12bR,14aR,14bR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 664.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.6±3.0 kJ/mol
Flash Point: 355.5±34.3 °C
Index of Refraction: 1.628
Molar Refractivity: 161.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 8.86
ACD/LogD (pH 5.5): 7.12
ACD/BCF (pH 5.5): 89794.24
ACD/KOC (pH 5.5): 66152.34
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 1412.03
ACD/KOC (pH 7.4): 1040.25
Polar Surface Area: 98 Å2
Polarizability: 64.0±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 454.9±7.0 cm3

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