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Search term: 17267181 (Found by CSID)

ChemSpider 2D Image | caseanigrescen D | C28H40O8

caseanigrescen D

  • Molecular FormulaC28H40O8
  • Average mass504.612 Da
  • Monoisotopic mass504.272308 Da
  • ChemSpider ID17267181
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-Diacetoxy-10-hydroxy-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,7R,8R,10S,10aS)-1,3-Diacetoxy-10-hydroxy-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,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-3,5,6,6a,7,8,9,10-octahydro-10-hydroxy-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,7R,8R,10S,10aS)-1,3-diacétoxy-10-hydroxy-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 D
(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-10-hydroxy-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/chebi/searchId.do?chebiId=CHEBI:65591
  • Miscellaneous
    • Chemical Class:

      A diterpenoid of the clerodane group isolated from the leaves and flowers of <ital>Casearia nigrescens</ital>. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. ChEBI CHEBI:65591
      A diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65591

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 585.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.4±6.0 kJ/mol
Flash Point: 183.2±23.6 °C
Index of Refraction: 1.531
Molar Refractivity: 133.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4094.81
ACD/KOC (pH 5.5): 13403.88
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4094.81
ACD/KOC (pH 7.4): 13403.88
Polar Surface Area: 108 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 430.5±5.0 cm3

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