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

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

  • Molecular FormulaC30H39NO4
  • Average mass477.635 Da
  • Monoisotopic mass477.287903 Da
  • ChemSpider ID58134658
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3S,3aR,4S,6aS,7Z,10S,12R,13Z,15R,15aS)-3-Benzyl-12-hydroxy-4,5,10,12-tetramethyl-1-oxo-2,3,3a,4,6a,9,10,11,12,15-decahydro-1H-cycloundeca[d]isoindol-15-yl acetate [ACD/IUPAC Name]
(3S,3aR,4S,6aS,7Z,10S,12R,13Z,15R,15aS)-3-Benzyl-12-hydroxy-4,5,10,12-tetramethyl-1-oxo-2,3,3a,4,6a,9,10,11,12,15-decahydro-1H-cycloundeca[d]isoindol-15-yl-acetat [German] [ACD/IUPAC Name]
1H-Cycloundec[d]isoindol-1-one, 15-(acetyloxy)-2,3,3a,4,6a,9,10,11,12,15-decahydro-12-hydroxy-4,5,10,12-tetramethyl-3-(phenylmethyl)-, (3S,3aR,4S,6aS,7Z,10S,12R,13Z,15R,15aS)- [ACD/Index Name]
Acétate de (3S,3aR,4S,6aS,7Z,10S,12R,13Z,15R,15aS)-3-benzyl-12-hydroxy-4,5,10,12-tétraméthyl-1-oxo-2,3,3a,4,6a,9,10,11,12,15-décahydro-1H-cycloundéca[d]isoindol-15-yle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 635.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 338.2±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 138.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6720.25
ACD/KOC (pH 5.5): 19108.82
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6720.25
ACD/KOC (pH 7.4): 19108.82
Polar Surface Area: 76 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 413.5±5.0 cm3

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