ChemSpider 2D Image | methyl spongoate | C28H44O3

methyl spongoate

  • Molecular FormulaC28H44O3
  • Average mass428.647 Da
  • Monoisotopic mass428.329041 Da
  • ChemSpider ID26393676

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(5α)-3-Oxocholest-1-én-21-oate de méthyle [French] [ACD/IUPAC Name]
Cholest-1-en-21-oic acid, 3-oxo-, methyl ester, (5α)- [ACD/Index Name]
Methyl (5α)-3-oxocholest-1-en-21-oate [ACD/IUPAC Name]
methyl spongoate
Methyl-(5α)-3-oxocholest-1-en-21-oat [German] [ACD/IUPAC Name]
cholest-1-en-3-on-20(R)-oic acid methyl ester
  • Miscellaneous

    • Chemical Class:

      A steroid ester that is methyl (5<stereo>alpha</stereo>)-cholest-1-en-21-oate substituted by an oxo group at position 3. Isolated from Hainan soft coral <ital>Dendronephthya studeri</ital>, it exhibi ts antitumour activity. ChEBI CHEBI:68388
      A steroid ester that is methyl (5alpha)-cholest-1-en-21-oate substituted by an oxo group at position 3. Isolated from Hainan soft coral Dendronephthya studeri, it exhibi; ts antitumour activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68388
      A steroid ester that is methyl (5alpha)-cholest-1-en-21-oate substituted by an oxo group at position 3. Isolated from Hainan soft coral Dendronephthya studeri, it exhibits antitumour activity. ChEBI CHEBI:68388

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

Density: 1.0±0.1 g/cm3
Boiling Point: 510.1±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 214.5±21.5 °C
Index of Refraction: 1.508
Molar Refractivity: 124.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.69
ACD/LogD (pH 5.5): 6.64
ACD/BCF (pH 5.5): 64948.36
ACD/KOC (pH 5.5): 96920.87
ACD/LogD (pH 7.4): 6.64
ACD/BCF (pH 7.4): 64948.36
ACD/KOC (pH 7.4): 96920.87
Polar Surface Area: 43 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 418.9±3.0 cm3

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