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Search term: 27023091 (Found by CSID)
ChemSpider 2D Image | callophycoic acid E | C27H34Br2O3

callophycoic acid E

  • Molecular FormulaC27H34Br2O3
  • Average mass566.365 Da
  • Monoisotopic mass564.087463 Da
  • ChemSpider ID27023091

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(9S,10S,10aR)-9-Brom-10-{2-[(1R,3S)-3-brom-2,2-dimethyl-6-methylencyclohexyl]ethyl}-10-methyl-7,8,9,10,10a,11-hexahydrodibenzo[b,e]oxepin-2-carbonsäure [German] [ACD/IUPAC Name]
(9S,10S,10aR)-9-Bromo-10-{2-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylenecyclohexyl]ethyl}-10-methyl-7,8,9,10,10a,11-hexahydrodibenzo[b,e]oxepine-2-carboxylic acid [ACD/IUPAC Name]
Acide (9S,10S,10aR)-9-bromo-10-{2-[(1R,3S)-3-bromo-2,2-diméthyl-6-méthylènecyclohexyl]éthyl}-10-méthyl-7,8,9,10,10a,11-hexahydrodibenzo[b,e]oxépine-2-carboxylique [French] [ACD/IUPAC Name]
callophycoic acid E
Dibenz[b,e]oxepin-2-carboxylic acid, 9-bromo-10-[2-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylenecyclohexyl]ethyl]-7,8,9,10,10a,11-hexahydro-10-methyl-, (9S,10S,10aR)- [ACD/Index Name]
(9S,10S,10aR)-9-bromo-10-{2-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]ethyl}-10-methyl-7,8,9,10,10a,11-hexahydrodibenzo[b,e]oxepine-2-carboxylic acid
  • Miscellaneous

    • Chemical Class:

      A dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6 and 6a and is substituted by a bromo, a 2-[(1<stereo>R</stereo>,3<s tereo>S</stereo>)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9<stereo>S</stereo>,10<stereo>S</stereo>,10a<stereo>R</stereo> stere oisomer). It is isolated from the Fijian red alga <ital>Callophycus serratus</ital> and exhibits antibacterial, antimalarial and anticancer activities. ChEBI CHEBI:65561
      A dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6 and 6a and is substituted by a bromo, a 2-[(1R,3S)-3-bromo-2,2-dime thyl-6-methylidenecyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits a ntibacterial, antimalarial and anticancer activities. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65561, CHEBI:65561

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

Density: 1.4±0.1 g/cm3
Boiling Point: 610.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 322.8±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 135.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 9.25
ACD/LogD (pH 5.5): 7.35
ACD/BCF (pH 5.5): 121660.68
ACD/KOC (pH 5.5): 72701.87
ACD/LogD (pH 7.4): 5.71
ACD/BCF (pH 7.4): 2787.89
ACD/KOC (pH 7.4): 1665.98
Polar Surface Area: 47 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 393.6±5.0 cm3

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