ChemSpider 2D Image | Methyl (4R)-4-[(3aR,4R,6aS,6bR,8aR,10S,12aS,12bS)-10-acetoxy-3a,12a-dimethyl-2-oxooctadecahydrocyclopenta[b]naphtho[2,1-d]azepin-4-yl]pentanoate | C27H43NO5

Methyl (4R)-4-[(3aR,4R,6aS,6bR,8aR,10S,12aS,12bS)-10-acetoxy-3a,12a-dimethyl-2-oxooctadecahydrocyclopenta[b]naphtho[2,1-d]azepin-4-yl]pentanoate

  • Molecular FormulaC27H43NO5
  • Average mass461.634 Da
  • Monoisotopic mass461.314117 Da
  • ChemSpider ID29403095

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(4R)-4-[(3aR,4R,6aS,6bR,8aR,10S,12aS,12bS)-10-Acétoxy-3a,12a-diméthyl-2-oxooctadécahydrocyclopenta[b]naphto[2,1-d]azépin-4-yl]pentanoate de méthyle [French] [ACD/IUPAC Name]
Cyclopenta[b]naphth[2,1-d]azepine-4-butanoic acid, 10-(acetyloxy)octadecahydro-γ,3a,12a-trimethyl-2-oxo-, methyl ester, (γR,3aR,4R,6aS,6bR,8aR,10S,12aS,12bS)- [ACD/Index Name]
Methyl (4R)-4-[(3aR,4R,6aS,6bR,8aR,10S,12aS,12bS)-10-acetoxy-3a,12a-dimethyl-2-oxooctadecahydrocyclopenta[b]naphtho[2,1-d]azepin-4-yl]pentanoate [ACD/IUPAC Name]
Methyl-(4R)-4-[(3aR,4R,6aS,6bR,8aR,10S,12aS,12bS)-10-acetoxy-3a,12a-dimethyl-2-oxooctadecahydrocyclopenta[b]naphtho[2,1-d]azepin-4-yl]pentanoat [German] [ACD/IUPAC 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: 568.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 297.3±25.9 °C
Index of Refraction: 1.527
Molar Refractivity: 126.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1386.93
ACD/KOC (pH 5.5): 6175.63
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1386.93
ACD/KOC (pH 7.4): 6175.63
Polar Surface Area: 82 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 43.7±5.0 dyne/cm
Molar Volume: 410.9±5.0 cm3

Click to predict properties on the Chemicalize site


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