ChemSpider 2D Image | combretic acid A | C32H52O6

combretic acid A

  • Molecular FormulaC32H52O6
  • Average mass532.752 Da
  • Monoisotopic mass532.376404 Da
  • ChemSpider ID30786465

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3β,7β,9β)-7-Acetoxy-3,25-dihydroxy-9,19-cyclolanostan-28-oic acid [ACD/IUPAC Name]
(3β,7β,9β)-7-Acetoxy-3,25-dihydroxy-9,19-cyclolanostan-28-säure [German] [ACD/IUPAC Name]
9,19-Cyclolanostan-28-oic acid, 7-(acetyloxy)-3,25-dihydroxy-, (3β,7β,9β)- [ACD/Index Name]
Acide (3β,7β,9β)-7-acétoxy-3,25-dihydroxy-9,19-cyclolanostan-28-oïque [French] [ACD/IUPAC Name]
combretic acid A
(4R*,7R*)-7-acetyloxy-3β,25-dihydroxy-9β,19-cyclolanostan-28-oic acid
1268242-90-5 [RN]
  • Miscellaneous

    • Chemical Class:

      A pentacyclic triterpenoid that is 9<stereo>beta</stereo>,19-cyclolanostan-28-oic acid substituted by an acetyloxy group at position 7 and hydroxy groups at positions 3 and 25. It has been isolated fr om the leaves of <ital>Combretum quadrangulare</ital>. ChEBI CHEBI:70002
      A pentacyclic triterpenoid that is 9beta,19-cyclolanostan-28-oic acid substituted by an acetyloxy group at position 7 and hydroxy groups at positions 3 and 25. It has been isolated fr; om the leaves o f Combretum quadrangulare. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70002
      A pentacyclic triterpenoid that is 9beta,19-cyclolanostan-28-oic acid substituted by an acetyloxy group at position 7 and hydroxy groups at positions 3 and 25. It has been isolated from the leaves of Combretum quadrangulare. ChEBI CHEBI:70002

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

Density: 1.2±0.1 g/cm3
Boiling Point: 636.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 107.7±6.0 kJ/mol
Flash Point: 195.8±23.6 °C
Index of Refraction: 1.557
Molar Refractivity: 146.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 932.22
ACD/KOC (pH 5.5): 1948.04
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 15.79
ACD/KOC (pH 7.4): 32.99
Polar Surface Area: 104 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 455.1±5.0 cm3

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