ChemSpider 2D Image | 2-Ethoxy-4-[(1E)-3-oxo-1-buten-1-yl]phenyl (3beta)-3-hydroxy-11-oxoolean-12-en-30-oate | C42H58O6

2-Ethoxy-4-[(1E)-3-oxo-1-buten-1-yl]phenyl (3β)-3-hydroxy-11-oxoolean-12-en-30-oate

  • Molecular FormulaC42H58O6
  • Average mass658.906 Da
  • Monoisotopic mass658.423340 Da
  • ChemSpider ID23299172

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β)-3-Hydroxy-11-oxooléan-12-én-30-oate de 2-éthoxy-4-[(1E)-3-oxo-1-butén-1-yl]phényle [French] [ACD/IUPAC Name]
2-Ethoxy-4-[(1E)-3-oxo-1-buten-1-yl]phenyl (3β)-3-hydroxy-11-oxoolean-12-en-30-oate [ACD/IUPAC Name]
2-Ethoxy-4-[(1E)-3-oxo-1-buten-1-yl]phenyl-(3β)-3-hydroxy-11-oxoolean-12-en-30-oat [German] [ACD/IUPAC Name]
2-ethoxy-4-[(1E)-3-oxobut-1-en-1-yl]phenyl (3β)-3-hydroxy-11-oxoolean-12-en-30-oate
Olean-12-en-30-oic acid, 3-hydroxy-11-oxo-, 2-ethoxy-4-[(1E)-3-oxo-1-buten-1-yl]phenyl ester, (3β)- [ACD/Index Name]
(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR,E)-2-ethoxy-4-(3-oxobut-1-enyl)phenyl 10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL263102/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 726.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.3±3.0 kJ/mol
Flash Point: 212.4±26.4 °C
Index of Refraction: 1.574
Molar Refractivity: 188.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 8.89
ACD/LogD (pH 5.5): 8.70
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1292162.63
ACD/LogD (pH 7.4): 8.70
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1292162.63
Polar Surface Area: 90 Å2
Polarizability: 74.6±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 569.9±5.0 cm3

Click to predict properties on the Chemicalize site


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