ChemSpider 2D Image | (3S,3aR,4S,6S,6aR,7Z,10S,12S,13Z,15R,15aR)-3-Benzyl-6,12,15-trihydroxy-4,10,12-trimethyl-5-methylene-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-1-one | C28H37NO4

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

  • Molecular FormulaC28H37NO4
  • Average mass451.598 Da
  • Monoisotopic mass451.272247 Da
  • ChemSpider ID49070795

  • 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,7Z,10S,12S,13Z,15R,15aR)-3-Benzyl-6,12,15-trihydroxy-4,10,12-trimethyl-5-methylen-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-1-on [German] [ACD/IUPAC Name]
(3S,3aR,4S,6S,6aR,7Z,10S,12S,13Z,15R,15aR)-3-Benzyl-6,12,15-trihydroxy-4,10,12-trimethyl-5-methylene-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-1-one [ACD/IUPAC Name]
(3S,3aR,4S,6S,6aR,7Z,10S,12S,13Z,15R,15aR)-3-Benzyl-6,12,15-trihydroxy-4,10,12-triméthyl-5-méthylène-2,3,3a,4,5,6,6a,9,10,11,12,15-dodécahydro-1H-cycloundéca[d]isoindol-1-one [French] [ACD/IUPAC Name]
1H-Cycloundec[d]isoindol-1-one, 2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-6,12,15-trihydroxy-4,10,12-trimethyl-5-methylene-3-(phenylmethyl)-, (3S,3aR,4S,6S,6aR,7Z,10S,12S,13Z,15R,15aR)- [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: 679.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.7±3.0 kJ/mol
Flash Point: 364.8±31.5 °C
Index of Refraction: 1.609
Molar Refractivity: 130.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 198.34
ACD/KOC (pH 5.5): 1534.92
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 198.34
ACD/KOC (pH 7.4): 1534.92
Polar Surface Area: 90 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 375.6±5.0 cm3

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