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Search term: 27023090 (Found by CSID)
ChemSpider 2D Image | callophycoic acid D | C27H36Br2O4

callophycoic acid D

  • Molecular FormulaC27H36Br2O4
  • Average mass584.380 Da
  • Monoisotopic mass582.098022 Da
  • ChemSpider ID27023090

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(9S,10S,10aR)-9-Brom-10-{2-[(1S,3S,6S)-3-brom-6-hydroxy-2,2,6-trimethylcyclohexyl]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-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]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-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-triméthylcyclohexyl]éthyl}-10-méthyl-7,8,9,10,10a,11-hexahydrodibenzo[b,e]oxépine-2-carboxylique [French] [ACD/IUPAC Name]
callophycoic acid D
Dibenz[b,e]oxepin-2-carboxylic acid, 9-bromo-10-[2-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]ethyl]-7,8,9,10,10a,11-hexahydro-10-methyl-, (9S,10S,10aR)- [ACD/Index Name]
  • Miscellaneous

    • Chemical Class:

      A dibenzooxepine diterpenoid that is hexahydrodibenzo[<ital>b,e</ital>]oxepine-2-carboxylic acid with an isolated double bond between positions 6 and 6a and is substituted by a bromo, 2-[(1<stereo>S</ stereo>,3<stereo>S</stereo>,6<stereo>S</stereo>)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9<stereo>S</stereo>,10<stereo>S</stere o>,10a<stereo>R</stereo> stereoisomer). An isomer of callophycoic acid C, it is isolated from the Fijian red alga <ital>Callophycus serratus</ital> and exhibits antibacterial, antimalarial and antican cer activities. ChEBI CHEBI:65560
      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, 2-[(1S,3S,6S)-3-bromo-6-hydro xy-2,2,6-trimethylcyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). An isomer of callophycoic acid C, it is isolated from the Fijian red alga C allophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65560, CHEBI:65560

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

Density: 1.5±0.1 g/cm3
Boiling Point: 636.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 338.9±31.5 °C
Index of Refraction: 1.613
Molar Refractivity: 137.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 7.79
ACD/LogD (pH 5.5): 6.24
ACD/BCF (pH 5.5): 17622.98
ACD/KOC (pH 5.5): 18238.90
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 403.77
ACD/KOC (pH 7.4): 417.89
Polar Surface Area: 67 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 396.1±5.0 cm3

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