ChemSpider 2D Image | caseanigrescen B | C28H40O9

caseanigrescen B

  • Molecular FormulaC28H40O9
  • Average mass520.612 Da
  • Monoisotopic mass520.267212 Da
  • ChemSpider ID17267180

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-Diacetoxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylen-4-penten-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-ylbutyrat [German] [ACD/IUPAC Name]
(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-Diacetoxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylene-4-penten-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl butyrate [ACD/IUPAC Name]
Butanoic acid, (1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-bis(acetyloxy)-3,5,6,6a,7,8,9,10-octahydro-9,10-dihydroxy-7,8-dimethyl-7-(3-methylene-4-penten-1-yl)-1H-naphtho[1,8a-c]furan-5-yl ester [ACD/Index Name]
Butyrate de (1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-diacétoxy-9,10-dihydroxy-7,8-diméthyl-7-(3-méthylène-4-pentén-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphto[1,8a-c]furan-5-yle [French] [ACD/IUPAC Name]
caseanigrescen B
(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-bis(acetyloxy)-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl butanoate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL425815/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 602.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.8±6.0 kJ/mol
Flash Point: 188.6±25.0 °C
Index of Refraction: 1.542
Molar Refractivity: 134.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 831.92
ACD/KOC (pH 5.5): 4283.47
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 831.92
ACD/KOC (pH 7.4): 4283.47
Polar Surface Area: 129 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 428.4±5.0 cm3

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