ChemSpider 2D Image | 1-O-[(3beta)-3,24-Dihydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose | C36H58O9

1-O-[(3β)-3,24-Dihydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose

  • Molecular FormulaC36H58O9
  • Average mass634.840 Da
  • Monoisotopic mass634.408081 Da
  • ChemSpider ID112785
  • defined stereocentres - 14 of 14 defined stereocentres


More details:






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

1-O-[(3β)-3,24-Dihydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(3β)-3,24-Dihydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(3β)-3,24-Dihydroxy-28-oxooléan-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 1-O-[(3β)-3,24-dihydroxy-28-oxoolean-12-en-28-yl]- [ACD/Index Name]
(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL (4AS,6AS,6BR,8AR,9S,10S,12AR,12BR,14BS)-10-HYDROXY-9-(HYDROXYMETHYL)-2,2,6A,6B,9,12A-HEXAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLATE
(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL (4AS,6AS,6BR,8AR,9S,10S,12AR,12BR,14BS)-10-HYDROXY-9-(HYDROXYMETHYL)-2,2,6A,6B,9,12A-HEXAMETHYL-1,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLATE
146728-78-1 [RN]
28-Glu-epiederagenin
28-O-Glucopyranosylepiederagenin
Olean-12-en-28-oic acid, 3,23-dihydroxy-, β-D-glucopyranosyl ester, (3β,4β)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 729.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.6±6.0 kJ/mol
Flash Point: 220.2±26.4 °C
Index of Refraction: 1.596
Molar Refractivity: 168.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 6.68
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 13209.63
ACD/KOC (pH 5.5): 30997.13
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 13209.46
ACD/KOC (pH 7.4): 30996.73
Polar Surface Area: 157 Å2
Polarizability: 66.9±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 496.2±5.0 cm3

Click to predict properties on the Chemicalize site






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