ChemSpider 2D Image | (3beta,5xi,9xi)-29-Hydroxy-22,29-dioxoolean-12-en-3-yl 2-O-beta-D-galactopyranosyl-beta-D-glucopyranosiduronic acid | C42H64O15

(3β,5ξ,9ξ)-29-Hydroxy-22,29-dioxoolean-12-en-3-yl 2-O-β-D-galactopyranosyl-β-D-glucopyranosiduronic acid

  • Molecular FormulaC42H64O15
  • Average mass808.949 Da
  • Monoisotopic mass808.424500 Da
  • ChemSpider ID114928697

  • defined stereocentres - 17 of 19 defined stereocentres

More details:

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

(3β,5ξ,9ξ)-29-Hydroxy-22,29-dioxoolean-12-en-3-yl 2-O-β-D-galactopyranosyl-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β,5ξ,9ξ)-29-Hydroxy-22,29-dioxoolean-12-en-3-yl-2-O-β-D-galactopyranosyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide 2-O-β-D-galactopyranosyl-β-D-glucopyranosiduronique de (3β,5ξ,9ξ)-29-hydroxy-22,29-dioxooléan-12-én-3-yle [French] [ACD/IUPAC Name]
Olean-12-en-29-oic acid, 3-[(2-O-β-D-galactopyranosyl-β-D-glucopyranuronosyl)oxy]-22-oxo-, (3β,5ξ,9ξ)- [ACD/Index Name]
(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,11S,12aS,14bR)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Compound NP-020563

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

Density: 1.4±0.1 g/cm3
Boiling Point: 938.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 155.0±6.0 kJ/mol
Flash Point: 277.5±27.8 °C
Index of Refraction: 1.616
Molar Refractivity: 201.3±0.4 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 4
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 250 Å2
Polarizability: 79.8±0.5 10-24cm3
Surface Tension: 71.1±5.0 dyne/cm
Molar Volume: 575.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement