ChemSpider 2D Image | (2R,3aR,4R,5R,8aR)-1-[(cis-1-Hydroxy-4-phenylcyclohexyl)methyl]-3a-methyl-2-phenyldecahydrocyclohepta[b]pyrrole-4,5-diol | C29H39NO3

(2R,3aR,4R,5R,8aR)-1-[(cis-1-Hydroxy-4-phenylcyclohexyl)methyl]-3a-methyl-2-phenyldecahydrocyclohepta[b]pyrrole-4,5-diol

  • Molecular FormulaC29H39NO3
  • Average mass449.625 Da
  • Monoisotopic mass449.292999 Da
  • ChemSpider ID68384886

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R,3aR,4R,5R,8aR)-1-[(cis-1-Hydroxy-4-phenylcyclohexyl)methyl]-3a-methyl-2-phenyldecahydrocyclohepta[b]pyrrol-4,5-diol [German] [ACD/IUPAC Name]
(2R,3aR,4R,5R,8aR)-1-[(cis-1-Hydroxy-4-phenylcyclohexyl)methyl]-3a-methyl-2-phenyldecahydrocyclohepta[b]pyrrole-4,5-diol [ACD/IUPAC Name]
(2R,3aR,4R,5R,8aR)-1-[(cis-1-Hydroxy-4-phénylcyclohexyl)méthyl]-3a-méthyl-2-phényldécahydrocyclohepta[b]pyrrole-4,5-diol [French] [ACD/IUPAC Name]
Cyclohepta[b]pyrrole-4,5-diol, decahydro-1-[(cis-1-hydroxy-4-phenylcyclohexyl)methyl]-3a-methyl-2-phenyl-, (2R,3aR,4R,5R,8aR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 602.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 299.8±30.2 °C
Index of Refraction: 1.605
Molar Refractivity: 131.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 1.19
ACD/KOC (pH 5.5): 5.45
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 16.79
ACD/KOC (pH 7.4): 77.18
Polar Surface Area: 64 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 382.1±3.0 cm3

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