ChemSpider 2D Image | Benzyl (2beta,3beta)-2,3-epoxyurs-12-en-28-oate | C37H52O3

Benzyl (2β,3β)-2,3-epoxyurs-12-en-28-oate

  • Molecular FormulaC37H52O3
  • Average mass544.807 Da
  • Monoisotopic mass544.391663 Da
  • ChemSpider ID23296235

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2β,3β)-2,3-Époxyurs-12-én-28-oate de benzyle [French] [ACD/IUPAC Name]
Benzyl (2β,3β)-2,3-epoxyurs-12-en-28-oate [ACD/IUPAC Name]
Benzyl-(2β,3β)-2,3-epoxyurs-12-en-28-oat [German] [ACD/IUPAC Name]
Urs-12-en-28-oic acid, 2,3-epoxy-, phenylmethyl ester, (2β,3β)- [ACD/Index Name]
(1S,2R,4aS,6aS,6bR,8aR,9aS,10aS,11aR,11bR,13bS)-benzyl 1,2,6a,6b,9,9,11a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,9a,10a,11,11a,11b,12,13b-icosahydropiceno[2,3-b]oxirene-4a-carboxylate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL397935/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 595.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 261.4±23.3 °C
Index of Refraction: 1.573
Molar Refractivity: 161.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 11.16
ACD/LogD (pH 5.5): 10.49
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.49
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 39 Å2
Polarizability: 63.9±0.5 10-24cm3
Surface Tension: 44.8±5.0 dyne/cm
Molar Volume: 489.3±5.0 cm3

Click to predict properties on the Chemicalize site


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