ChemSpider 2D Image | sodwanone A | C30H44O6

sodwanone A

  • Molecular FormulaC30H44O6
  • Average mass500.667 Da
  • Monoisotopic mass500.313782 Da
  • ChemSpider ID10475161

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4aR)-8-Hydroxy-5-{2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a,7-tétraméthyl-3-oxodécahydro-1-benzoxépin-6-yl]éthyl}-1,1,4a,6-tétraméthyl-4,4a-dihydro-2,7(1H,3H)-naphtalènedione [French] [ACD/IUPAC Name]
(4aR)-8-Hydroxy-5-{2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxodecahydro-1-benzoxepin-6-yl]ethyl}-1,1,4a,6-tetramethyl-4,4a-dihydro-2,7(1H,3H)-naphthalenedione [ACD/IUPAC Name]
(4aR)-8-Hydroxy-5-{2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxodecahydro-1-benzoxepin-6-yl]ethyl}-1,1,4a,6-tetramethyl-4,4a-dihydro-2,7(1H,3H)-naphthalindion [German] [ACD/IUPAC Name]
2,7(1H,3H)-Naphthalenedione, 5-[2-[(5aS,6S,7S,9aS)-decahydro-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-1-benzoxepin-6-yl]ethyl]-4,4a-dihydro-8-hydroxy-1,1,4a,6-tetramethyl-, (4aR)- [ACD/Index Name]
sodwanone A
(4aR)-5-{2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-decahydro-1-benzoxepin-6-yl]ethyl}-8-hydroxy-1,1,4a,6-tetramethyl-1,2,3,4,4a,7-hexahydronaphthalene-2,7-dione
(4aR)-8-hydroxy-5-{2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxodecahydro-1-benzoxepin-6-yl]ethyl}-1,1,4a,6-tetramethyl-4,4a-dihydronaphthalene-2,7(1H,3H)-dione
150050-12-7 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL513880/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 649.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.6±6.0 kJ/mol
Flash Point: 206.2±25.0 °C
Index of Refraction: 1.558
Molar Refractivity: 136.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 824.89
ACD/KOC (pH 5.5): 4255.60
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 732.91
ACD/KOC (pH 7.4): 3781.05
Polar Surface Area: 101 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 424.5±5.0 cm3

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