ChemSpider 2D Image | Blazein | C29H48O3

Blazein

  • Molecular FormulaC29H48O3
  • Average mass444.690 Da
  • Monoisotopic mass444.360352 Da
  • ChemSpider ID29215786

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,5α,6β,22E)-6-Methoxyergosta-7,22-dien-3,5-diol [German] [ACD/IUPAC Name]
(3β,5α,6β,22E)-6-Methoxyergosta-7,22-diene-3,5-diol [ACD/IUPAC Name]
(3β,5α,6β,22E)-6-Méthoxyergosta-7,22-diène-3,5-diol [French] [ACD/IUPAC Name]
126060-09-1 [RN]
Blazein [Wiki]
Ergosta-7,22-diene-3,5-diol, 6-methoxy-, (3β,5α,6β,22E)- [ACD/Index Name]
(22E)-6β-methoxyergosta-7,22-diene-3β,5α-diol
(22E,24R)-ergosta-7,22-diene-6β-methoxy-3β,5α-diol
(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol
[126060-09-1] [RN]
More...
  • Miscellaneous

    • Chemical Class:

      An ergostanoid that is (22<stereo>E</stereo>)-ergosta-7,22-diene substituted by hydroxy groups at positions 3 and 5 and a methoxy group at position 6 (the 3<stereo>beta</stereo>,5<stereo>alpha</stere o>,6<stereo>beta</stereo> stereoisomer). It has been isolated from <ital>Aspergillus ochraceus</ital>. ChEBI CHEBI:68081, CHEBI:70337
      An ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3 and 5 and a methoxy group at position 6 (the 3beta,5alpha,6beta stereoisomer). It has been isolated from A spergillus ochraceus. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70337, CHEBI:70337
      An ergostanoid that is (22<stereo>E</stereo>)-ergosta-7,22-diene substituted by hydroxy groups at positions 3 and 5 and a methoxy group at position 6 (the 3<stereo>beta</stereo>,5<stereo>alpha</stereo > stereoisomer). It has been isolated from the fungus, <ital>Xylaria</ital> species. ChEBI CHEBI:68081, CHEBI:70337
      An ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3 and 5 and a methoxy group at position 6 (the 3beta,5alpha stereoisomer). It has been isolated from the fung us, Xylaria species. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68081, CHEBI:68081

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

Density: 1.1±0.1 g/cm3
Boiling Point: 539.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 93.9±6.0 kJ/mol
Flash Point: 280.0±30.1 °C
Index of Refraction: 1.541
Molar Refractivity: 132.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.61
ACD/LogD (pH 5.5): 6.74
ACD/BCF (pH 5.5): 77642.34
ACD/KOC (pH 5.5): 110131.76
ACD/LogD (pH 7.4): 6.74
ACD/BCF (pH 7.4): 77642.34
ACD/KOC (pH 7.4): 110131.76
Polar Surface Area: 50 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 421.3±5.0 cm3

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