ChemSpider 2D Image | (3S,3aR,4S,6aS,7E,11S,12S,13S,15aS)-11,13-Dihydroxy-3-isobutyl-12-methoxy-4,5,8-trimethyl-3,3a,4,6a,9,10,11,12,13,14-decahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione | C25H39NO5

(3S,3aR,4S,6aS,7E,11S,12S,13S,15aS)-11,13-Dihydroxy-3-isobutyl-12-methoxy-4,5,8-trimethyl-3,3a,4,6a,9,10,11,12,13,14-decahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione

  • Molecular FormulaC25H39NO5
  • Average mass433.581 Da
  • Monoisotopic mass433.282837 Da
  • ChemSpider ID24699244

  • 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,7E,11S,12S,13S,15aS)-11,13-Dihydroxy-3-isobutyl-12-methoxy-4,5,8-trimethyl-3,3a,4,6a,9,10,11,12,13,14-decahydro-1H-cycloundeca[d]isoindol-1,15(2H)-dion [German] [ACD/IUPAC Name]
(3S,3aR,4S,6aS,7E,11S,12S,13S,15aS)-11,13-Dihydroxy-3-isobutyl-12-methoxy-4,5,8-trimethyl-3,3a,4,6a,9,10,11,12,13,14-decahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione [ACD/IUPAC Name]
(3S,3aR,4S,6aS,7E,11S,12S,13S,15aS)-11,13-Dihydroxy-3-isobutyl-12-méthoxy-4,5,8-triméthyl-3,3a,4,6a,9,10,11,12,13,14-décahydro-1H-cycloundéca[d]isoindole-1,15(2H)-dione [French] [ACD/IUPAC Name]
1H-Cycloundec[d]isoindole-1,15(2H)-dione, 3,3a,4,6a,9,10,11,12,13,14-decahydro-11,13-dihydroxy-12-methoxy-4,5,8-trimethyl-3-(2-methylpropyl)-, (3S,3aR,4S,6aS,7E,11S,12S,13S,15aS)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL480485/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 632.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.1±6.0 kJ/mol
Flash Point: 336.1±31.5 °C
Index of Refraction: 1.549
Molar Refractivity: 119.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 130.83
ACD/KOC (pH 5.5): 1139.57
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.83
ACD/KOC (pH 7.4): 1139.57
Polar Surface Area: 96 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 47.0±5.0 dyne/cm
Molar Volume: 375.8±5.0 cm3

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