ChemSpider 2D Image | caseamemebrol B | C29H42O9

caseamemebrol B

  • Molecular FormulaC29H42O9
  • Average mass534.638 Da
  • Monoisotopic mass534.282898 Da
  • ChemSpider ID9459027

  • defined stereocentres - 9 of 10 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-[(2S)-2-hydroxy-3-methylen-4-penten-1-yl]-7,8-dimethyl-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl-2-methylbutanoat [German] [ACD/IUPAC Name]
(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-Diacetoxy-10-hydroxy-7-[(2S)-2-hydroxy-3-methylene-4-penten-1-yl]-7,8-dimethyl-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl 2-methylbutanoate [ACD/IUPAC Name]
2-Méthylbutanoate de (1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacétoxy-10-hydroxy-7-[(2S)-2-hydroxy-3-méthylène-4-pentén-1-yl]-7,8-diméthyl-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-[(2S)-2-hydroxy-3-methylene-4-penten-1-yl]-7,8-dimethyl-1H-naphtho[1,8a-c]furan-5-yl ester [ACD/Index Name]
caseamemebrol B
(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-bis(acetyloxy)-10-hydroxy-7-[(2S)-2-hydroxy-3-methylidenepent-4-en-1-yl]-7,8-dimethyl-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl 2-methylbutanoate
(2R,5R,6R,8S,9S,10R,12S,18S,19R)-18,19-diacetoxy-18,19-epoxy-6-hydroxy-2-(2-methylbutanoyloxy)-cleroda-12-hydroxy-3,13(16),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:65587
      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:65587, CHEBI:65587

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

Density: 1.2±0.1 g/cm3
Boiling Point: 626.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.3±6.0 kJ/mol
Flash Point: 195.7±25.0 °C
Index of Refraction: 1.539
Molar Refractivity: 139.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 667.76
ACD/KOC (pH 5.5): 3659.85
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 667.76
ACD/KOC (pH 7.4): 3659.84
Polar Surface Area: 129 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 445.0±5.0 cm3

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