ChemSpider 2D Image | fruticoside B | C29H46O4

fruticoside B

  • Molecular FormulaC29H46O4
  • Average mass458.673 Da
  • Monoisotopic mass458.339600 Da
  • ChemSpider ID26334431

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2α,3β,4α,5α)-2,3-Dihydroxy-4-methylergosta-7,24(28)-dien-21-oic acid [ACD/IUPAC Name]
(2α,3β,4α,5α)-2,3-Dihydroxy-4-methylergosta-7,24(28)-dien-21-säure [German] [ACD/IUPAC Name]
1289417-61-3 [RN]
Acide (2α,3β,4α,5α)-2,3-dihydroxy-4-méthylergosta-7,24(28)-dién-21-oïque [French] [ACD/IUPAC Name]
Ergosta-7,24(28)-dien-21-oic acid, 2,3-dihydroxy-4-methyl-, (2α,3β,4α,5α)- [ACD/Index Name]
fruticoside B
4α-methyl-2α,3β-dihydroxy-5α-ergost-7,24(28)-dien-21-oic acid
  • Miscellaneous

    • Chemical Class:

      A steroid acid that is ergosta-7,24(28)-dien-21-oic acid substituted by hydroxy groups at positions 2 and 3 and a methyl group at position 5 (the 2<stereo>alpha</stereo>,3<stereo>beta</stereo>,4<stere o>alpha</stereo>,5<stereo>alpha</stereo> stereoisomer). It has been isolated from the roots of <ital>Breynia fruticosa</ital>. ChEBI CHEBI:67585
      A steroid acid that is ergosta-7,24(28)-dien-21-oic acid substituted by hydroxy groups at positions 2 and 3 and a methyl group at position 5 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67585, CHEBI:67585

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

Density: 1.1±0.1 g/cm3
Boiling Point: 584.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.2±6.0 kJ/mol
Flash Point: 321.2±26.6 °C
Index of Refraction: 1.554
Molar Refractivity: 131.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.08
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 3269.81
ACD/KOC (pH 5.5): 6265.46
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 51.48
ACD/KOC (pH 7.4): 98.65
Polar Surface Area: 78 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 411.4±5.0 cm3

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