ChemSpider 2D Image | (3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aS,14bR)-9-Acetoxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,11,11-trimethyl-10-{[(2E)-2-methyl-2-butenoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b- icosahydro-3-picenyl beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranosiduronic acid | C52H80O24

(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aS,14bR)-9-Acetoxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,11,11-trimethyl-10-{[(2E)-2-methyl-2-butenoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b- icosahydro-3-picenyl β-D-glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-β-D-glucopyranosiduronic acid

  • Molecular FormulaC52H80O24
  • Average mass1089.177 Da
  • Monoisotopic mass1088.503906 Da
  • ChemSpider ID128441866

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 27 of 27 defined stereocentres

More details:

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

(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aS,14bR)-9-Acetoxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,11,11-trimethyl-10-{[(2E)-2-methyl-2-butenoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b- ;icosahydro-3-picenyl β-D-glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aS,14bR)-9-Acetoxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,11,11-trimethyl-10-{[(2E)-2-methyl-2-butenoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b- ;icosahydro-3-picenyl-β-D-glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (3R,4R,4aR,5R,6aS,6bR,8aR,9S,10S,12aR,12bS,14bS)-4-(acetyloxy)-10-[[O-β-D-glucopyranosyl-(1->2)-O-[β-D-glucopyranosyl-(1->4)]-β-D-glucopyranuronosyl]oxy]-1,2,3,4,4 a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-eicosahydro-5-hydroxy-4a,9-bis(hydroxymethyl)-2,2,9-trimethyl-3-picenyl ester, (2E)- [ACD/Index Name]
Acide β-D-glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-β-D-glucopyranosiduronique de (3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aS,14bR)-9-acétoxy-8-hydroxy-4,8a-bis(hydroxyméthyl)-4,11,11- triméthyl-10-{[(2E)-2-méthyl-2-butenoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydro-3-picényle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4519036/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1152.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 192.1±6.0 kJ/mol
Flash Point: 320.9±27.8 °C
Index of Refraction: 1.636
Molar Refractivity: 259.6±0.4 cm3
#H bond acceptors: 24
#H bond donors: 13
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 0.45
ACD/LogD (pH 5.5): -2.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 388 Å2
Polarizability: 102.9±0.5 10-24cm3
Surface Tension: 82.6±5.0 dyne/cm
Molar Volume: 724.0±5.0 cm3

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