ChemSpider 2D Image | (5xi,9xi,18xi)-3-[(2-Deoxyhexopyranosyl)oxy]-11-oxoolean-12-en-30-oic acid | C36H56O8

(5ξ,9ξ,18ξ)-3-[(2-Deoxyhexopyranosyl)oxy]-11-oxoolean-12-en-30-oic acid

  • Molecular FormulaC36H56O8
  • Average mass616.825 Da
  • Monoisotopic mass616.397522 Da
  • ChemSpider ID21343290

  • defined stereocentres - 5 of 13 defined stereocentres

More details:

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

(5ξ,9ξ,18ξ)-3-[(2-Deoxyhexopyranosyl)oxy]-11-oxoolean-12-en-30-oic acid [ACD/IUPAC Name]
(5ξ,9ξ,18ξ)-3-[(2-Desoxyhexopyranosyl)oxy]-11-oxoolean-12-en-30-säure [German] [ACD/IUPAC Name]
Acide (5ξ,9ξ,18ξ)-3-[(2-désoxyhexopyranosyl)oxy]-11-oxooléan-12-én-30-oïque [French] [ACD/IUPAC Name]
Olean-12-en-30-oic acid, 3-[(2-deoxyhexopyranosyl)oxy]-11-oxo-, (5ξ,9ξ,18ξ)- [ACD/Index Name]
(2S,4AS,6AS,6BR,12AS)-10-[4,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-2,4A,6A,6B,9,9,12A-HEPTAMETHYL-13-OXO-3,4,5,6,6A,7,8,8A,10,11,12,14B-DODECAHYDRO-1H-PICENE-2-CARBOXYLIC ACID

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

Density: 1.2±0.1 g/cm3
Boiling Point: 738.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.9±6.0 kJ/mol
Flash Point: 224.9±26.4 °C
Index of Refraction: 1.581
Molar Refractivity: 165.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 1303.06
ACD/KOC (pH 5.5): 3373.18
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 20.66
ACD/KOC (pH 7.4): 53.47
Polar Surface Area: 134 Å2
Polarizability: 65.8±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 498.0±5.0 cm3

Click to predict properties on the Chemicalize site


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