ChemSpider 2D Image | 3beta-acetoxy-15alpha,22-dihydroxyhopane | C32H54O4

3β-acetoxy-15α,22-dihydroxyhopane

  • Molecular FormulaC32H54O4
  • Average mass502.769 Da
  • Monoisotopic mass502.402222 Da
  • ChemSpider ID28431742

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3β,15α)-15,22-Dihydroxyhopan-3-yl acetate [ACD/IUPAC Name]
1H-Cyclopenta[a]chrysene-5,9-diol, eicosahydro-3-(1-hydroxy-1-methylethyl)-5a,5b,8,8,11a,13b-hexamethyl-, 9-acetate, (3S,3aS,5S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)- [ACD/Index Name]
3β-acetoxy-15α,22-dihydroxyhopane
Acétate de (3β,15α)-15,22-dihydroxyhopan-3-yle [French] [ACD/IUPAC Name]
3-Acetoxydustanin
  • Miscellaneous

    • Chemical Class:

      A hopanoid that is hopane substituted by an acetoxy group at position 3 and hydroxy groups at positions 15 and 22 (the 3<stereo>beta</stereo>,15<stereo>alpha</stereo>-stereoisomer). It has been isola ted from <ital>Aschersonia</ital> species and <ital>Hypocrella</ital> species. ChEBI CHEBI:69636
      A hopanoid that is hopane substituted by an acetoxy group at position 3 and hydroxy groups at positions 15 and 22 (the 3beta,15alpha-stereoisomer). It has been isola; ted from Aschersonia species and Hypocrella species. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69636
      A hopanoid that is hopane substituted by an acetoxy group at position 3 and hydroxy groups at positions 15 and 22 (the 3beta,15alpha-stereoisomer). It has been isolated from Aschersonia species and H ypocrella species. ChEBI CHEBI:69636

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

Density: 1.1±0.1 g/cm3
Boiling Point: 557.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.5±6.0 kJ/mol
Flash Point: 166.1±22.2 °C
Index of Refraction: 1.540
Molar Refractivity: 144.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 7.95
ACD/LogD (pH 5.5): 7.42
ACD/BCF (pH 5.5): 256183.25
ACD/KOC (pH 5.5): 258830.45
ACD/LogD (pH 7.4): 7.42
ACD/BCF (pH 7.4): 256183.25
ACD/KOC (pH 7.4): 258830.45
Polar Surface Area: 67 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 43.8±5.0 dyne/cm
Molar Volume: 461.7±5.0 cm3

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