ChemSpider 2D Image | Methyl (3aR,4S,5S,7aR,7bS,9aS,13aR,13bR)-4-(2-cyanoethyl)-5-isopropenyl-4,7a,7b,12,12-pentamethyl-2-oxooctadecahydro-9aH-benzo[d]naphtho[1,2-b]azepine-9a-carboxylate | C31H48N2O3

Methyl (3aR,4S,5S,7aR,7bS,9aS,13aR,13bR)-4-(2-cyanoethyl)-5-isopropenyl-4,7a,7b,12,12-pentamethyl-2-oxooctadecahydro-9aH-benzo[d]naphtho[1,2-b]azepine-9a-carboxylate

  • Molecular FormulaC31H48N2O3
  • Average mass496.724 Da
  • Monoisotopic mass496.366486 Da
  • ChemSpider ID30657400

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3aR,4S,5S,7aR,7bS,9aS,13aR,13bR)-4-(2-Cyanoéthyl)-5-isopropényl-4,7a,7b,12,12-pentaméthyl-2-oxooctadécahydro-9aH-benzo[d]naphto[1,2-b]azépine-9a-carboxylate de méthyle [French] [ACD/IUPAC Name]
9aH-Benzo[d]naphth[1,2-b]azepine-9a-carboxylic acid, 4-(2-cyanoethyl)octadecahydro-4,7a,7b,12,12-pentamethyl-5-(1-methylethenyl)-2-oxo-, methyl ester, (3aR,4S,5S,7aR,7bS,9aS,13aR,13bR)- [ACD/Index Name]
Methyl (3aR,4S,5S,7aR,7bS,9aS,13aR,13bR)-4-(2-cyanoethyl)-5-isopropenyl-4,7a,7b,12,12-pentamethyl-2-oxooctadecahydro-9aH-benzo[d]naphtho[1,2-b]azepine-9a-carboxylate [ACD/IUPAC Name]
Methyl-(3aR,4S,5S,7aR,7bS,9aS,13aR,13bR)-4-(2-cyanethyl)-5-isopropenyl-4,7a,7b,12,12-pentamethyl-2-oxooctadecahydro-9aH-benzo[d]naphtho[1,2-b]azepin-9a-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 609.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 322.7±31.5 °C
Index of Refraction: 1.498
Molar Refractivity: 141.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.42
ACD/LogD (pH 5.5): 6.40
ACD/BCF (pH 5.5): 42728.32
ACD/KOC (pH 5.5): 71820.65
ACD/LogD (pH 7.4): 6.40
ACD/BCF (pH 7.4): 42728.32
ACD/KOC (pH 7.4): 71820.65
Polar Surface Area: 79 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 484.3±3.0 cm3

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