ChemSpider 2D Image | callophycoic acid A | C27H35BrO3

callophycoic acid A

  • Molecular FormulaC27H35BrO3
  • Average mass487.469 Da
  • Monoisotopic mass486.176941 Da
  • ChemSpider ID23076452

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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(9S,10S,10aR)-9-Brom-10-[(3E)-4,8-dimethyl-3,7-nonadien-1-yl]-10-methyl-6,8,9,10,10a,11-hexahydrodibenzo[b,e]oxepin-2-carbonsäure [German] [ACD/IUPAC Name]
(9S,10S,10aR)-9-Bromo-10-[(3E)-4,8-dimethyl-3,7-nonadien-1-yl]-10-methyl-6,8,9,10,10a,11-hexahydrodibenzo[b,e]oxepine-2-carboxylic acid [ACD/IUPAC Name]
Acide (9S,10S,10aR)-9-bromo-10-[(3E)-4,8-diméthyl-3,7-nonadién-1-yl]-10-méthyl-6,8,9,10,10a,11-hexahydrodibenzo[b,e]oxépine-2-carboxylique [French] [ACD/IUPAC Name]
callophycoic acid A
Dibenz[b,e]oxepin-2-carboxylic acid, 9-bromo-10-[(3E)-4,8-dimethyl-3,7-nonadien-1-yl]-6,8,9,10,10a,11-hexahydro-10-methyl-, (9S,10S,10aR)- [ACD/Index Name]
(9S,10S,10aR)-9-bromo-10-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-10-methyl-6,8,9,10,10a,11-hexahydrodibenzo[b,e]oxepine-2-carboxylic acid
  • Miscellaneous

    • Chemical Class:

      A dibenzooxepine diterpenoid that is hexahydrodibenzo[<ital>b,e</ital>]oxepine with an isolated double bond between positions 6a and 7 and is substituted by a bromo, a carboxy, a 3<stereo>E</stereo>-4 ,8-dimethylnona-3,7-dien-1-yl and a methyl group at positions 9, 2, 10 and 10 respectively (the 9<stereo>S</stereo>,10<stereo>S</stereo>,10a<stereo>R</stereo> stereoisomer). It is isolated from the F ijian red alga <ital>Callophycus serratus</ital> and exhibits antibacterial, antimalarial and anticancer activities. ChEBI CHEBI:65557
      A dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine with an isolated double bond between positions 6a and 7 and is substituted by a bromo, a carboxy, a 3E-4,8-dimethylnona-3,7-dien-1-yl and a methyl group at positions 9, 2, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. ChEBI CHEBI:65557
      A dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine with an isolated double bond between positions 6a and 7 and is substituted by a bromo, a carboxy, a 3E-4; ,8-dimethylnona-3,7-dien-1-y l and a methyl group at positions 9, 2, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the F; ijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65557

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

Density: 1.3±0.1 g/cm3
Boiling Point: 580.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 304.9±30.1 °C
Index of Refraction: 1.583
Molar Refractivity: 130.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 9.63
ACD/LogD (pH 5.5): 7.83
ACD/BCF (pH 5.5): 296673.72
ACD/KOC (pH 5.5): 145596.94
ACD/LogD (pH 7.4): 6.16
ACD/BCF (pH 7.4): 6371.23
ACD/KOC (pH 7.4): 3126.77
Polar Surface Area: 47 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 388.8±5.0 cm3

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