ChemSpider 2D Image | (4aR,6aS,6bR,8aS,12aS,12bR,14bS)-8a-Amino-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2-picenecarbonitrile | C30H42N2O2

(4aR,6aS,6bR,8aS,12aS,12bR,14bS)-8a-Amino-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2-picenecarbonitrile

  • Molecular FormulaC30H42N2O2
  • Average mass462.667 Da
  • Monoisotopic mass462.324615 Da
  • ChemSpider ID29340644

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(4aR,6aS,6bR,8aS,12aS,12bR,14bS)-8a-Amino-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2-picencarbonitril [German] [ACD/IUPAC Name]
(4aR,6aS,6bR,8aS,12aS,12bR,14bS)-8a-Amino-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2-picenecarbonitrile [ACD/IUPAC Name]
(4aR,6aS,6bR,8aS,12aS,12bR,14bS)-8a-Amino-4,4,6a,6b,11,11,14b-heptaméthyl-3,13-dioxo-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadécahydro-2-picènecarbonitrile [French] [ACD/IUPAC Name]
(4aR,6aS,6bR,8aS,12aS,12bR,14bS)-8a-amino-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-2-carbonitrile
1192123-13-9 [RN]
2-Picenecarbonitrile, 8a-amino-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-, (4aR,6aS,6bR,8aS,12aS,12bR,14bS)- [ACD/Index Name]
28-Noroleana-1,9(11)-diene-2-carbonitrile, 17-amino-3,12-dioxo-
28-Noroleana-1,9(11)-diene-2-carbonitrile,17-amino-3,12-dioxo-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 582.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.1±30.1 °C
Index of Refraction: 1.572
Molar Refractivity: 133.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 9.27
ACD/KOC (pH 5.5): 22.81
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 40.89
ACD/KOC (pH 7.4): 100.67
Polar Surface Area: 84 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 406.7±5.0 cm3

Click to predict properties on the Chemicalize site


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