ChemSpider 2D Image | callophycoic acid G | C27H37BrO3

callophycoic acid G

  • Molecular FormulaC27H37BrO3
  • Average mass489.485 Da
  • Monoisotopic mass488.192596 Da
  • ChemSpider ID27023092

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3-{[(1R,4aS,5R,6R,8aS)-6-Brom-5,8a-dimethyl-2-methylen-5-(4-methyl-3-penten-1-yl)decahydro-1-naphthalinyl]methyl}-4-hydroxybenzoesäure [German] [ACD/IUPAC Name]
3-{[(1R,4aS,5R,6R,8aS)-6-Bromo-5,8a-dimethyl-2-methylene-5-(4-methyl-3-penten-1-yl)decahydro-1-naphthalenyl]methyl}-4-hydroxybenzoic acid [ACD/IUPAC Name]
Acide 3-{[(1R,4aS,5R,6R,8aS)-6-bromo-5,8a-diméthyl-2-méthylène-5-(4-méthyl-3-pentén-1-yl)décahydro-1-naphtalényl]méthyl}-4-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[(1R,4aS,5R,6R,8aS)-6-bromodecahydro-5,8a-dimethyl-2-methylene-5-(4-methyl-3-penten-1-yl)-1-naphthalenyl]methyl]-4-hydroxy- [ACD/Index Name]
callophycoic acid G
3-{[(1R,4aS,5R,6R,8aS)-6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-en-1-yl)decahydronaphthalen-1-yl]methyl}-4-hydroxybenzoic acid
  • Miscellaneous

    • Chemical Class:

      A monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted at position 3 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, two methyl groups, a methylidene an d a 4-methylpent-3-en-1-yl group at positions 6, 5, 8a, 2 and 5 respectively. A diterpenoid isolated from the Fijian red alga <ital>Callophycus serratus</ital>, it exhibits antibacterial, antimalarial and anticancer activities. ChEBI CHEBI:65563
      A monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted at position 3 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, two methyl groups, a methylidene an d a 4-methylpent-3-en-1-yl group at positions 6, 5, 8a, 2 and 5 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticanc er activities. ChEBI CHEBI:65563
      A monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted at position 3 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, two methyl groups, a methylidene an d a 4-methylpent-3-en-1-yl group at positions 6, 5, 8a, 2 and 5 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial; and antica ncer activities. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65563

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

Density: 1.3±0.1 g/cm3
Boiling Point: 575.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 302.1±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 130.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 9.66
ACD/LogD (pH 5.5): 7.89
ACD/BCF (pH 5.5): 331316.94
ACD/KOC (pH 5.5): 158286.31
ACD/LogD (pH 7.4): 6.22
ACD/BCF (pH 7.4): 7008.67
ACD/KOC (pH 7.4): 3348.38
Polar Surface Area: 58 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 389.9±5.0 cm3

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