ChemSpider 2D Image | (3beta,5xi,9xi)-3-{[2-Acetamido-2-deoxy-6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}olean-12-en-28-oic acid | C44H71NO13

(3β,5ξ,9ξ)-3-{[2-Acetamido-2-deoxy-6-O-(β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy}olean-12-en-28-oic acid

  • Molecular FormulaC44H71NO13
  • Average mass822.033 Da
  • Monoisotopic mass821.492554 Da
  • ChemSpider ID65018133

  • defined stereocentres - 16 of 18 defined stereocentres

More details:

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

(3β,5ξ,9ξ)-3-{[2-Acetamido-2-deoxy-6-O-(β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy}olean-12-en-28-oic acid [ACD/IUPAC Name]
(3β,5ξ,9ξ)-3-{[2-Acetamido-2-desoxy-6-O-(β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy}olean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β,5ξ,9ξ)-3-{[2-acétamido-2-désoxy-6-O-(β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy}oléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-[[2-(acetylamino)-2-deoxy-6-O-β-D-glucopyranosyl-β-D-glucopyranosyl]oxy]-, (3β,5ξ,9ξ)- [ACD/Index Name]
(4aS,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Compound NP-022095

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

Density: 1.3±0.1 g/cm3
Boiling Point: 947.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 156.4±6.0 kJ/mol
Flash Point: 526.6±34.3 °C
Index of Refraction: 1.600
Molar Refractivity: 212.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 843.50
ACD/KOC (pH 5.5): 2370.54
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 13.29
ACD/KOC (pH 7.4): 37.35
Polar Surface Area: 225 Å2
Polarizability: 84.2±0.5 10-24cm3
Surface Tension: 64.1±5.0 dyne/cm
Molar Volume: 621.4±5.0 cm3

Click to predict properties on the Chemicalize site


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