Found 4 results

Search term: RHHWBSQGVOHKJH (Found by InChIKey (skeleton match))
ChemSpider 2D Image | rotundifolioside I | C47H76O16

rotundifolioside I

  • Molecular FormulaC47H76O16
  • Average mass897.097 Da
  • Monoisotopic mass896.513306 Da
  • ChemSpider ID9041150

  • 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)-6-deoxy-β-D-galactopyranoside [ACD/IUPAC Name]
(3β,16α)-16-Hydroxy-13,28-epoxyurs-11-en-3-yl-β-D-xylopyranosyl-(1->2)-β-D-glucopyranosyl-(1->2)-6-desoxy-β-D-galactopyranosid [German] [ACD/IUPAC Name]
rotundifolioside I
β-D-Galactopyranoside, (3β,16α)-13,28-epoxy-16-hydroxyurs-11-en-3-yl O-β-D-xylopyranosyl-(1->;2)-O-β-D-glucopyranosyl-(1->2)-6-deoxy- [ACD/Index Name]
β-D-Xylopyranosyl-(1->2)-β-D-glucopyranosyl-(1->2)-6-désoxy-β-D-galactopyranoside 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-fucopyranoside
  • 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>-yl <stereo>beta</stereo>-<stereo >D</stereo>-xylopyranosyl-(1<arrow>right</arrow>2)-<stereo>beta</stereo>-<stereo>D</stereo>-glucopyranosyl-(1<arrow>right</arrow>2)-<stereo>beta</stereo>-<stereo>D</stereo>-fucopyranosyloxy residue 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:66316
      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-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyrano syl-(1->2)-beta-D-fucopyranosyloxy residue at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer ce lls. ChEBI CHEBI:66316

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: 1.618
Molar Refractivity: 226.8±0.4 cm3
#H bond acceptors: 16
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 4
ACD/LogP: 8.33
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23308.72
ACD/KOC (pH 5.5): 46513.31
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23308.62
ACD/KOC (pH 7.4): 46513.16
Polar Surface Area: 247 Å2
Polarizability: 89.9±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 647.3±5.0 cm3

Click to predict properties on the Chemicalize site


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