ChemSpider 2D Image | caseargrewiin C | C31H44O10

caseargrewiin C

  • Molecular FormulaC31H44O10
  • Average mass576.675 Da
  • Monoisotopic mass576.293457 Da
  • ChemSpider ID9413575

  • 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

(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,9-Triacetoxy-10-hydroxy-7,8-dimethyl-7-[(2Z)-3-methyl-2,4-pentadien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl 3-methylbutanoate [ACD/IUPAC Name]
(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,9-Triacetoxy-10-hydroxy-7,8-dimethyl-7-[(2Z)-3-methyl-2,4-pentadien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Méthylbutanoate de (1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,9-triacétoxy-10-hydroxy-7,8-diméthyl-7-[(2Z)-3-méthyl-2,4-pentadién-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphto[1,8a-c]furan-5-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,9-tris(acetyloxy)-3,5,6,6a,7,8,9,10-octahydro-10-hydroxy-7,8-dimethyl-7-[(2Z)-3-methyl-2,4-pentadien-1-yl]-1H-naphtho[1,8a-c]furan-5-yl e ster [ACD/Index Name]
caseargrewiin C
(1S*,3R*,5R*,6aS*,7S*,8S*,9R*,10R*,10aS*)-1,3,9-tris(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl 3-methylbutanoate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL509821/
rel-(2R,5S,6R,7R,8S,9S,10S,18R,19S)-18,19-diacetoxy-18,19-epoxy-2-(3-methylbutanoyloxy)-6-hydroxy-7-acetoxycleroda-3,12(Z),14-triene

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

Density: 1.2±0.1 g/cm3
Boiling Point: 626.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.4±6.0 kJ/mol
Flash Point: 190.5±25.0 °C
Index of Refraction: 1.533
Molar Refractivity: 149.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3010.92
ACD/KOC (pH 5.5): 10755.93
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3010.92
ACD/KOC (pH 7.4): 10755.91
Polar Surface Area: 135 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 480.7±5.0 cm3

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