ChemSpider 2D Image | GLOCHIERIOSIDE B | C48H72O14

GLOCHIERIOSIDE B

  • Molecular FormulaC48H72O14
  • Average mass873.077 Da
  • Monoisotopic mass872.492188 Da
  • ChemSpider ID28533001

  • defined stereocentres - 19 of 19 defined stereocentres

More details:

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

(3β,16β,22β)-3-{[3-O-(β-D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}-16,28-dihydroxyolean-12-en-22-yl benzoate [ACD/IUPAC Name]
(3β,16β,22β)-3-{[3-O-(β-D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}-16,28-dihydroxyolean-12-en-22-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (3β,16β,22β)-3-{[3-O-(β-D-glucopyranosyl)-β-D-xylopyranosyl]oxy}-16,28-dihydroxyoléan-12-én-22-yle [French] [ACD/IUPAC Name]
GLOCHIERIOSIDE B
β-D-Xylopyranoside, (3β,16β,22β)-22-(benzoyloxy)-16,28-dihydroxyolean-12-en-3-yl 3-O-β-D-glucopyranosyl- [ACD/Index Name]
22β-benzoyloxy-3β,16β,28-trihydroxyolean-12-ene 3-O-[β-D-glucopyranosyl-(1->3)-β-D-xylopyranoside]
  • Miscellaneous

    • Chemical Class:

      A triterpenoid saponin that is 3<stereo>beta</stereo>,16<stereo>beta</stereo>,28-trihydroxyolean-12-ene substituted by a <stereo>beta</stereo>-benzoyloxy group at position 22 and a 3-<element>O</eleme nt>-(<stereo>beta</stereo>-<stereo>D</stereo>-glucopyranosyl)-<stereo>beta</stereo>-<stereo>D</stereo>-xylopyranosyl group at position 3 via a glycosidic linkage. Isolated from <ital>Glochidion erioca rpum</ital>, it exhibits cytotoxicity against human cancer cell lines. ChEBI CHEBI:65974
      A triterpenoid saponin that is 3beta,16beta,28-trihydroxyolean-12-ene substituted by a beta-benzoyloxy group at position 22 and a 3-O-(beta-D-glucopyranosyl)-beta-D-xylopyranosyl group at position 3 v ia a glycosidic linkage. Isolated from Glochidion eriocarpum, it exhibits cytotoxicity against human cancer cell lines. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65974, CHEBI:65974

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

Density: 1.4±0.1 g/cm3
Boiling Point: 936.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.7±3.0 kJ/mol
Flash Point: 267.6±27.8 °C
Index of Refraction: 1.621
Molar Refractivity: 227.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 6.71
ACD/LogD (pH 5.5): 5.86
ACD/BCF (pH 5.5): 16750.31
ACD/KOC (pH 5.5): 36740.29
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16750.11
ACD/KOC (pH 7.4): 36739.85
Polar Surface Area: 225 Å2
Polarizability: 90.2±0.5 10-24cm3
Surface Tension: 67.6±5.0 dyne/cm
Molar Volume: 646.7±5.0 cm3

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