ChemSpider 2D Image | Agigenin | C27H44O5

Agigenin

  • Molecular FormulaC27H44O5
  • Average mass448.635 Da
  • Monoisotopic mass448.318878 Da
  • ChemSpider ID23339606

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(2α,3β,5α,6β,25R)-Spirostan-2,3,6-triol [ACD/IUPAC Name]
(2α,3β,5α,6β,25R)-Spirostan-2,3,6-triol [German] [ACD/IUPAC Name]
(2α,3β,5α,6β,25R)-Spirostan-2,3,6-triol [French] [ACD/IUPAC Name]
55332-76-8 [RN]
Agigenin
N5BOT0UHWR
Spirostan-2,3,6-triol, (2α,3β,5α,6β,25R)- [ACD/Index Name]
(25r)-5??-spirostane-2??,3??,6??-triol
(25R)-5α-spirostan-2α,3β,6β-triol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL468875/
More...
  • Miscellaneous

    • Chemical Class:

      An oxaspiro compound that is (25<stereo>R</stereo>)-5<stereo>alpha</stereo>-spirostan substituted by hydroxy groups at positions 2, 3 and 6 (the 2<stereo>alpha</stereo>,3<stereo>beta</stereo>,6<stereo >beta</stereo> stereoisomer). ChEBI CHEBI:72849
      An oxaspiro compound that is (25R)-5alpha-spirostan substituted by hydroxy groups at positions 2, 3 and 6 (the 2alpha,3beta,6beta stereoisomer). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:72849, CHEBI:72849

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

Density: 1.2±0.1 g/cm3
Boiling Point: 568.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.9±6.0 kJ/mol
Flash Point: 297.4±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 122.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 170.13
ACD/KOC (pH 5.5): 1375.28
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 170.13
ACD/KOC (pH 7.4): 1375.28
Polar Surface Area: 79 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 370.1±5.0 cm3

Click to predict properties on the Chemicalize site


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