ChemSpider 2D Image | (3beta,22S,25S)-26-(beta-D-Glucopyranosyloxy)-22,25-epoxyfurost-5-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside | C57H92O28

(3β,22S,25S)-26-(β-D-Glucopyranosyloxy)-22,25-epoxyfurost-5-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->3)-β-D-glucopyranosyl-(1->4)]-β-D-glucopyranoside

  • Molecular FormulaC57H92O28
  • Average mass1225.324 Da
  • Monoisotopic mass1224.577515 Da
  • ChemSpider ID29368597

  • defined stereocentres - 36 of 36 defined stereocentres

More details:

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

(3β,22S,25S)-26-(β-D-Glucopyranosyloxy)-22,25-epoxyfurost-5-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->3)-β-D-glucopyranosyl-(1->4)]-β-D-glucopyranoside [ACD/IUPAC Name]
(3β,22S,25S)-26-(β-D-Glucopyranosyloxy)-22,25-epoxyfurost-5-en-3-yl-6-desoxy-α-L-mannopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->3)-β-D-glucopyranosyl-(1->4)]-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-Désoxy-α-L-mannopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->3)-β-D-glucopyranosyl-(1->4)]-β-D-glucopyranoside de (3β,22S,25S)-26-(β-D-glucopyranosyloxy)-22,25-époxyfurost-5-én-3-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (3β,22β,25S)-22,25-epoxy-26-(β-D-glucopyranosyloxy)furost-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1->2)-O-[O-β-D-glucopyranosyl-(1->3)-β-D-glucopyranosyl-(1- 
>4)]- [ACD/Index Name]
35920-91-3 [RN]
Avenacoside B
nuatigenin 3-<i&gt;O</i>-{&amp;α;-L-rhamnopyranosyl-(1&rarr;2)-[&β;-D-glucopyranosyl-(1&rarr;3)-&β;-D-glucopyranosyl-(1&rarr;4)]-&β;-D-glucopyranoside}-26-&lt;i>O</i>-&β;-D-glucopyranoside
nuatigenin 3-O-{α-L-rhamnopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->3)-β-D-glucopyranosyl-(1->4)]-β-D-glucopyranoside} 26-O-β-D-glucopyranoside
  • Miscellaneous

    • Chemical Class:

      A steroid saponin obtained from grain and leaves of oats (<ital>Avena sativa</ital>) that is nuatigenin in which the hydroxy group at position 26 is converted to its <stereo>beta</stereo>-<stereo>D</s tereo>-glucoside and in which the hydroxy group at position 3 is converted into its methyl <stereo>alpha</stereo>-<stereo>L</stereo>-rhamnopyranosyl-(1<arrow>right</arrow>2)-[<stereo>beta</stereo>-<st ereo>D</stereo>-glucopyranosyl-(1<arrow>right</arrow>3)-<stereo>beta</stereo>-<stereo>D</stereo>-glucopyranosyl-(1<arrow>right</arrow>4)]-<stereo>beta</stereo>-<stereo>D</stereo>-glucopyranoside deriv ative. ChEBI CHEBI:2938
      A steroid saponin obtained from grain and leaves of oats (Avena sativa) that is nuatigenin in which the hydroxy group at position 26 is converted to its beta-D-glucoside and in which the hydroxy group at position 3 is converted into its methyl alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside derivative. ChEBI CHEBI:2938
      A steroid saponin obtained from grain and leaves of oats (Avena sativa) that is nuatigenin in which the hydroxy group at position 26 is converted to its beta-D-glucoside and in which the hydroxy group at position 3 is converted into its methyl alpha-L-rhamnopyranosyl-(1right2)-[beta-D-glucopyranosyl-(1right3)-beta-D-glucopyranosyl-(1right4)]-beta-D-glucopyranoside derivative. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2938

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.657
Molar Refractivity: 288.0±0.4 cm3
#H bond acceptors: 28
#H bond donors: 16
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 1.03
ACD/LogD (pH 5.5): -0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.10
ACD/LogD (pH 7.4): -0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.10
Polar Surface Area: 434 Å2
Polarizability: 114.2±0.5 10-24cm3
Surface Tension: 89.6±5.0 dyne/cm
Molar Volume: 783.2±5.0 cm3

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