ChemSpider 2D Image | (1alpha,3beta,18alpha)-3-Acetoxy-23-[(3,4-di-O-acetyl-6-deoxy-alpha-L-mannopyranosyl)oxy]-1-hydroxyolean-12-en-29-oic acid | C42H64O12

(1α,3β,18α)-3-Acetoxy-23-[(3,4-di-O-acetyl-6-deoxy-α-L-mannopyranosyl)oxy]-1-hydroxyolean-12-en-29-oic acid

  • Molecular FormulaC42H64O12
  • Average mass760.950 Da
  • Monoisotopic mass760.439758 Da
  • ChemSpider ID34896561

  • defined stereocentres - 16 of 16 defined stereocentres

More details:

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

(1α,3β,18α)-3-Acetoxy-23-[(3,4-di-O-acetyl-6-deoxy-α-L-mannopyranosyl)oxy]-1-hydroxyolean-12-en-29-oic acid [ACD/IUPAC Name]
(1α,3β,18α)-3-Acetoxy-23-[(3,4-di-O-acetyl-6-desoxy-α-L-mannopyranosyl)oxy]-1-hydroxyolean-12-en-29-säure [German] [ACD/IUPAC Name]
Acide (1α,3β,18α)-3-acétoxy-23-[(3,4-di-O-acétyl-6-désoxy-α-L-mannopyranosyl)oxy]-1-hydroxyoléan-12-én-29-oïque [French] [ACD/IUPAC Name]
Olean-12-en-29-oic acid, 3-(acetyloxy)-23-[(3,4-di-O-acetyl-6-deoxy-α-L-mannopyranosyl)oxy]-1-hydroxy-, (1α,3β,18α)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 778.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.1±6.0 kJ/mol
Flash Point: 223.7±26.4 °C
Index of Refraction: 1.562
Molar Refractivity: 197.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 6.15
ACD/BCF (pH 5.5): 17607.43
ACD/KOC (pH 5.5): 22378.38
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 281.42
ACD/KOC (pH 7.4): 357.67
Polar Surface Area: 175 Å2
Polarizability: 78.3±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 609.2±5.0 cm3

Click to predict properties on the Chemicalize site


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