ChemSpider 2D Image | (5aS)-8-Amino-11a,13a-dimethyl-1-[(2R)-6-methyl-2-heptanyl]-10-phenyl-1,2,3,3a,3b,4,5,5a,6,10,11,11a,11b,12,13,13a-hexadecahydrocyclopenta[5,6]naphtho[2,1-g]isochromene-7-carbonitrile | C37H52N2O

(5aS)-8-Amino-11a,13a-dimethyl-1-[(2R)-6-methyl-2-heptanyl]-10-phenyl-1,2,3,3a,3b,4,5,5a,6,10,11,11a,11b,12,13,13a-hexadecahydrocyclopenta[5,6]naphtho[2,1-g]isochromene-7-carbonitrile

  • Molecular FormulaC37H52N2O
  • Average mass540.822 Da
  • Monoisotopic mass540.407959 Da
  • ChemSpider ID8228593

  • defined stereocentres - 2 of 9 defined stereocentres

More details:

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

(5aS)-8-Amino-11a,13a-dimethyl-1-[(2R)-6-methyl-2-heptanyl]-10-phenyl-1,2,3,3a,3b,4,5,5a,6,10,11,11a,11b,12,13,13a-hexadecahydrocyclopenta[5,6]naphtho[2,1-g]isochromen-7-carbonitril [German] [ACD/IUPAC Name]
(5aS)-8-Amino-11a,13a-dimethyl-1-[(2R)-6-methyl-2-heptanyl]-10-phenyl-1,2,3,3a,3b,4,5,5a,6,10,11,11a,11b,12,13,13a-hexadecahydrocyclopenta[5,6]naphtho[2,1-g]isochromene-7-carbonitrile [ACD/IUPAC Name]
(5aS)-8-Amino-11a,13a-diméthyl-1-[(2R)-6-méthyl-2-heptanyl]-10-phényl-1,2,3,3a,3b,4,5,5a,6,10,11,11a,11b,12,13,13a-hexadécahydrocyclopenta[5,6]naphto[2,1-g]isochromène-7-carbonitrile [French] [ACD/IUPAC Name]
Cyclopenta[7,8]phenanthro[3,2-c]pyran-7-carbonitrile, 8-amino-1-[(1R)-1,5-dimethylhexyl]-1,2,3,3a,3b,4,5,5a,6,10,11,11a,11b,12,13,13a-hexadecahydro-11a,13a-dimethyl-10-phenyl-, (5aS)- [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: 676.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 362.7±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 164.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 12.19
ACD/LogD (pH 5.5): 11.00
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.00
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 59 Å2
Polarizability: 65.1±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 494.6±5.0 cm3

Click to predict properties on the Chemicalize site


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