ChemSpider 2D Image | 1-O-{[(4aS,6bR,8aR,10S,12aS,12bR,12cS,13aR,13bS,13cS)-10-(beta-D-Glucopyranuronosyloxy)-2,2,6b,9,9,12a,13b-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,12c,13a,13b,13c-octadecahydropiceno[13,14-b] oxiren-4a(2H)-yl]carbonyl}-beta-D-glucopyranose | C42H64O15

1-O-{[(4aS,6bR,8aR,10S,12aS,12bR,12cS,13aR,13bS,13cS)-10-(β-D-Glucopyranuronosyloxy)-2,2,6b,9,9,12a,13b-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,12c,13a,13b,13c-octadecahydropiceno[13,14-b] oxiren-4a(2H)-yl]carbonyl}-β-D-glucopyranose

  • Molecular FormulaC42H64O15
  • Average mass808.949 Da
  • Monoisotopic mass808.424500 Da
  • ChemSpider ID10167046

  • defined stereocentres - 20 of 20 defined stereocentres

More details:

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

1-O-{[(4aS,6bR,8aR,10S,12aS,12bR,12cS,13aR,13bS,13cS)-10-(β-D-Glucopyranuronosyloxy)-2,2,6b,9,9,12a,13b-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,12c,13a,13b,13c-octadecahydropiceno[13,14-b] oxiren-4a(2H)-yl]carbonyl}-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-{[(4aS,6bR,8aR,10S,12aS,12bR,12cS,13aR,13bS,13cS)-10-(β-D-Glucopyranuronosyloxy)-2,2,6b,9,9,12a,13b-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,12c,13a,13b,13c-octadecahydropiceno[13,14-b] oxiren-4a(2H)-yl]carbonyl}-β-D-glucopyranose [ACD/IUPAC Name]
1-O-{[(4aS,6bR,8aR,10S,12aS,12bR,12cS,13aR,13bS,13cS)-10-(β-D-Glucopyranuronosyloxy)-2,2,6b,9,9,12a,13b-heptaméthyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,12c,13a,13b,13c-octadécahydropicéno[13,14-b] oxirén-4a(2H)-yl]carbonyl}-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 1-O-[[(4aS,6bR,8aR,10S,12aS,12bR,12cS,13aR,13bS,13cS)-10-(β-D-glucopyranuronosyloxy)-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,12c,13a,13b,13c-octadecahydro-2,2,6b,9,9,12a,13b-hept amethylpiceno[13,14-b]oxiren-4a(2H)-yl]carbonyl]- [ACD/Index Name]
11-α,12-α-epoxy-3-β-[(O-β-D-glucuronopyranosyl)oxy]taraxer-14-en-28-oic acid β-D-glucopyranosyl ester
1-O-{[(4aS,6bR,8aR,10S,12aS,12bR,12cS,13aR,13bS,13cS)-10-(β-D-glucopyranuronosyloxy)-2,2,6b,9,9,12a,13b-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,12c,13a,13b,13c-octadecahydropiceno[13,14-b]oxiren-4a(2H)-yl]carbonyl}-β-D-glucopyranose
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL447319/
β-D-glucopyranose, 1-O-[[(4aS,6bR,8aR,10S,12aS,12bR,12cS,13aR,13bS,13cS)-10-(β-D-glucopyranuronosyloxy)-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,12c,13a,13b,13c-octadecahydro-2,2,6b,9,9,12a,13b-heptamethylpiceno[13,14-b]oxiren-4a(2H)-yl]carbonyl]-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 892.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 147.3±6.0 kJ/mol
Flash Point: 262.8±27.8 °C
Index of Refraction: 1.626
Molar Refractivity: 200.8±0.4 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 5.85
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 245 Å2
Polarizability: 79.6±0.5 10-24cm3
Surface Tension: 72.1±5.0 dyne/cm
Molar Volume: 567.5±5.0 cm3

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