ChemSpider 2D Image | (13alpha,18alpha)-2-Cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid | C31H43NO4

(13α,18α)-2-Cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid

  • Molecular FormulaC31H43NO4
  • Average mass493.677 Da
  • Monoisotopic mass493.319214 Da
  • ChemSpider ID35034396
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(13α,18α)-2-Cyan-3-hydroxy-12-oxooleana-2,9(11)-dien-28-säure [German] [ACD/IUPAC Name]
(13α,18α)-2-Cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid [ACD/IUPAC Name]
Acide (13α,18α)-2-cyano-3-hydroxy-12-oxooléana-2,9(11)-dién-28-oïque [French] [ACD/IUPAC Name]
Oleana-2,9(11)-dien-28-oic acid, 2-cyano-3-hydroxy-12-oxo-, (13α,18α)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 630.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.9±6.0 kJ/mol
Flash Point: 335.4±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 137.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.26
ACD/LogD (pH 5.5): 5.93
ACD/BCF (pH 5.5): 10857.21
ACD/KOC (pH 5.5): 13833.17
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 165.38
ACD/KOC (pH 7.4): 210.70
Polar Surface Area: 98 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 413.7±5.0 cm3

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