ChemSpider 2D Image | (3S,3aR,4S,6S,6aR,7E,10S,12S,13Z,15R,15aR)-3-Benzyl-6-hydroxy-4,10,12-trimethyl-5-methylene-1-oxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate | C30H39NO4

(3S,3aR,4S,6S,6aR,7E,10S,12S,13Z,15R,15aR)-3-Benzyl-6-hydroxy-4,10,12-trimethyl-5-methylene-1-oxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate

  • Molecular FormulaC30H39NO4
  • Average mass477.635 Da
  • Monoisotopic mass477.287903 Da
  • ChemSpider ID62881736
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(3S,3aR,4S,6S,6aR,7E,10S,12S,13Z,15R,15aR)-3-Benzyl-6-hydroxy-4,10,12-trimethyl-5-methylen-1-oxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl-acetat [German] [ACD/IUPAC Name]
(3S,3aR,4S,6S,6aR,7E,10S,12S,13Z,15R,15aR)-3-Benzyl-6-hydroxy-4,10,12-trimethyl-5-methylene-1-oxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate [ACD/IUPAC Name]
1H-Cycloundec[d]isoindol-1-one, 15-(acetyloxy)-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-6-hydroxy-4,10,12-trimethyl-5-methylene-3-(phenylmethyl)-, (3S,3aR,4S,6S,6aR,7E,10S,12S,13Z,15R,15aR)- [ACD/Index Name]
Acétate de (3S,3aR,4S,6S,6aR,7E,10S,12S,13Z,15R,15aR)-3-benzyl-6-hydroxy-4,10,12-triméthyl-5-méthylène-1-oxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodécahydro-1H-cycloundéca[d]isoindol-15-yle [French] [ACD/IUPAC Name]
141994-72-1 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 643.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 343.0±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 138.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3246.37
ACD/KOC (pH 5.5): 11351.51
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3246.37
ACD/KOC (pH 7.4): 11351.51
Polar Surface Area: 76 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 416.3±5.0 cm3

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