ChemSpider 2D Image | rotundifolioside A | C47H76O17

rotundifolioside A

  • Molecular FormulaC47H76O17
  • Average mass913.096 Da
  • Monoisotopic mass912.508240 Da
  • ChemSpider ID9237130

  • defined stereocentres - 26 of 26 defined stereocentres

More details:

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

(3β,16α)-16-Hydroxy-13,28-epoxyurs-11-en-3-yl β-D-xylopyranosyl-(1->2)-β-D-glucopyranosyl-(1->2)-β-D-glucopyranoside [ACD/IUPAC Name]
(3β,16α)-16-Hydroxy-13,28-epoxyurs-11-en-3-yl-β-D-xylopyranosyl-(1->2)-β-D-glucopyranosyl-(1->2)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
rotundifolioside A
β-D-Glucopyranoside, (3β,16α)-13,28-epoxy-16-hydroxyurs-11-en-3-yl O-β-D-xylopyranosyl-(1->2)-O-β-D-glucopyranosyl-(1->2)- [ACD/Index Name]
β-D-Xylopyranosyl-(1->2)-β-D-glucopyranosyl-(1->2)-β-D-glucopyranoside de (3β,16α)-16-hydroxy-13,28-époxyurs-11-én-3-yle [French] [ACD/IUPAC Name]
13β,28-epoxy-16α-hydroxyurs-11-en-3β-yl β-D-xylopyranosyl-(1->2)-β-D-glucopyranosyl-(1->2)-β-D-glucopyranoside
  • Miscellaneous

    • Chemical Class:

      A triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy group at position 16 and a <stereo>beta</stereo>-<stereo>D</stereo>-xylopyranosy l-(1<arrow>right</arrow>2)-<stereo>beta</stereo>-<stereo>D</stereo>-glucopyranosyl-(1<arrow>right</arrow>2)-<stereo>beta</stereo>-<stereo>D</stereo>-glucopyranosyloxy group at position 3 (the 3<stereo >beta</stereo>,16<stereo>alpha</stereo> stereoisomer). Isolated from the fruits of <ital>Bupleurum rotundifolium</ital>, it exhibits antiproliferative activity against cancer cells. ChEBI CHEBI:66314
      A triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy group at position 16 and a beta-D-xylopyranosy; l-(1right2)-beta-D-glucopyranosy l-(1right2)-beta-D-glucopyranosyloxy group at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer ce lls. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66314
      A triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy group at position 16 and a beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1- >2)-beta-D-glucopyranosyloxy group at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. ChEBI CHEBI:66314

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.627
Molar Refractivity: 228.3±0.4 cm3
#H bond acceptors: 17
#H bond donors: 10
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 7.80
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5784.95
ACD/KOC (pH 5.5): 17154.12
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5784.93
ACD/KOC (pH 7.4): 17154.06
Polar Surface Area: 267 Å2
Polarizability: 90.5±0.5 10-24cm3
Surface Tension: 72.9±5.0 dyne/cm
Molar Volume: 644.4±5.0 cm3

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