ChemSpider 2D Image | (1aS,1bR,3aR,5aS,6aS,7R,7aS,7bS,7cS,8R,8aS)-1b,7,8-Trihydroxy-7c-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-3,3-dimethyl-1a,1b,3,3a,5a,6a,7,7a,7b,7c,8,8a-dodecahydro-5H-bisoxireno[2,3:6,7]phenanthro[1,10- bc]furan-5-one | C22H28O8

(1aS,1bR,3aR,5aS,6aS,7R,7aS,7bS,7cS,8R,8aS)-1b,7,8-Trihydroxy-7c-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-3,3-dimethyl-1a,1b,3,3a,5a,6a,7,7a,7b,7c,8,8a-dodecahydro-5H-bisoxireno[2,3:6,7]phenanthro[1,10- bc]furan-5-one

  • Molecular FormulaC22H28O8
  • Average mass420.453 Da
  • Monoisotopic mass420.178406 Da
  • ChemSpider ID24717757

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1aS,1bR,3aR,5aS,6aS,7R,7aS,7bS,7cS,8R,8aS)-1b,7,8-Trihydroxy-7c-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-3,3-dimethyl-1a,1b,3,3a,5a,6a,7,7a,7b,7c,8,8a-dodecahydro-5H-bisoxireno[2,3:6,7]phenanthro[1,10- bc]furan-5-on [German] [ACD/IUPAC Name]
(1aS,1bR,3aR,5aS,6aS,7R,7aS,7bS,7cS,8R,8aS)-1b,7,8-Trihydroxy-7c-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-3,3-dimethyl-1a,1b,3,3a,5a,6a,7,7a,7b,7c,8,8a-dodecahydro-5H-bisoxireno[2,3:6,7]phenanthro[1,10- bc]furan-5-one [ACD/IUPAC Name]
(1aS,1bR,3aR,5aS,6aS,7R,7aS,7bS,7cS,8R,8aS)-1b,7,8-Trihydroxy-7c-[(1E)-3-hydroxy-3-méthyl-1-butén-1-yl]-3,3-diméthyl-1a,1b,3,3a,5a,6a,7,7a,7b,7c,8,8a-dodécahydro-5H-bisoxiréno[2,3:6,7]phénanthro[1,10- bc]furan-5-one [French] [ACD/IUPAC Name]
5H-Bisoxireno[2,3:6,7]phenanthro[1,10-bc]furan-5-one, 1a,1b,3,3a,5a,6a,7,7a,7b,7c,8,8a-dodecahydro-1b,7,8-trihydroxy-7c-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-3,3-dimethyl-, (1aS,1bR,3aR,5aS,6aS,7R,7a S,7bS,7cS,8R,8aS)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL519800/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 677.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.8±6.0 kJ/mol
Flash Point: 239.5±25.0 °C
Index of Refraction: 1.668
Molar Refractivity: 102.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.04
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.33
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.33
Polar Surface Area: 132 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 73.9±5.0 dyne/cm
Molar Volume: 275.2±5.0 cm3

Click to predict properties on the Chemicalize site


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