ChemSpider 2D Image | 3beta-acetoxy-7beta,15alpha,22-trihydroxyhopane | C32H54O5

3β-acetoxy-7β,15α,22-trihydroxyhopane

  • Molecular FormulaC32H54O5
  • Average mass518.768 Da
  • Monoisotopic mass518.397095 Da
  • ChemSpider ID28479705

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(3β,7β,15α)-7,15,22-Trihydroxyhopan-3-yl acetate [ACD/IUPAC Name]
1H-Cyclopenta[a]chrysene-5,6,9-triol, eicosahydro-3-(1-hydroxy-1-methylethyl)-5a,5b,8,8,11a,13b-hexamethyl-, 9-acetate, (3S,3aS,5S,5aR,5bR,6S,7aR,9S,11aS,11bR,13aR,13bS)- [ACD/Index Name]
3β-acetoxy-7β,15α,22-trihydroxyhopane
Acétate de (3β,7β,15α)-7,15,22-trihydroxyhopan-3-yle [French] [ACD/IUPAC Name]
3β-acetoxy-7β,15α,22-trihydroxyhopane
  • Miscellaneous

    • Chemical Class:

      A hopanoid that is hopane substituted by an acetoxy group at position 3 and hydroxy groups at positions 7, 15 and 22 respectively (the 3<stereo>beta</stereo>,7<stereo>beta</stereo>,15<stereo>alpha</s tereo>-stereoisomer). It has been isolated from <ital>Hypocrella</ital> species. ChEBI CHEBI:69633
      A hopanoid that is hopane substituted by an acetoxy group at position 3 and hydroxy groups at positions 7, 15 and 22 respectively (the 3beta,7beta,15alpha-stereoisomer). It has been isolated from Hyp ocrella species. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69633, CHEBI:69633

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

Density: 1.1±0.1 g/cm3
Boiling Point: 586.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.5±6.0 kJ/mol
Flash Point: 176.7±23.6 °C
Index of Refraction: 1.550
Molar Refractivity: 146.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 5.80
ACD/BCF (pH 5.5): 14941.79
ACD/KOC (pH 5.5): 33855.16
ACD/LogD (pH 7.4): 5.80
ACD/BCF (pH 7.4): 14941.79
ACD/KOC (pH 7.4): 33855.16
Polar Surface Area: 87 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 459.5±5.0 cm3

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