ChemSpider 2D Image | caseamemebrol A | C29H42O8

caseamemebrol A

  • Molecular FormulaC29H42O8
  • Average mass518.639 Da
  • Monoisotopic mass518.287964 Da
  • ChemSpider ID28532944

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-Diacetoxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl 2-methylbutanoate [ACD/IUPAC Name]
(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-Diacetoxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl-2-methylbutanoat [German] [ACD/IUPAC Name]
2-Méthylbutanoate de (1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacétoxy-10-hydroxy-7,8-diméthyl-7-[(2E)-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, 2-methyl-, (1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-bis(acetyloxy)-3,5,6,6a,7,8,9,10-octahydro-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-1H-naphtho[1,8a-c]furan-5-yl ester [ACD/Index Name]
caseamemebrol A
(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl 2-methylbutanoate
(2R,5R,6R,8S,9S,10R,18S,19R)-18,19-diacetoxy-18,19-epoxy-6-hydroxy-2-(2-methylbutanoyloxy)cleroda-3,12,14-triene
  • Miscellaneous

    • Chemical Class:

      A diterpenoid of the clerodane group isolated from the leaves and twigs of <ital>Casearia membranacea</ital>. It exhibits significant cytotoxicity against human prostrate (PC-3) cancer cells. ChEBI CHEBI:65586
      A diterpenoid of the clerodane group isolated from the leaves and twigs of Casearia membranacea. It exhibits significant cytotoxicity against human prostrate (PC-3) cancer cells. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65586, CHEBI:65586

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

Density: 1.2±0.1 g/cm3
Boiling Point: 593.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.6±6.0 kJ/mol
Flash Point: 183.9±23.6 °C
Index of Refraction: 1.532
Molar Refractivity: 138.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5232.60
ACD/KOC (pH 5.5): 15975.36
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5232.60
ACD/KOC (pH 7.4): 15975.36
Polar Surface Area: 108 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 445.2±5.0 cm3

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