ChemSpider 2D Image | Calpurnine | C20H27N3O3

Calpurnine

  • Molecular FormulaC20H27N3O3
  • Average mass357.447 Da
  • Monoisotopic mass357.205231 Da
  • ChemSpider ID24536381

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(13α)-2-Oxospartein-13-yl 1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
(13α)-2-Oxospartein-13-yl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
(9α,13α)-2-Oxospartein-13-yl 1H-pyrrole-2-carboxylate
1H-Pyrrole-2-carboxylate de (13α)-2-oxospartéin-13-yle [French] [ACD/IUPAC Name]
1H-Pyrrole-2-carboxylic acid, (2S,7aR,14aS)-dodecahydro-11-oxo-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-2-yl ester [ACD/Index Name]
Calpurnine

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

HOE 933 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 560.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.0±30.1 °C
Index of Refraction: 1.625
Molar Refractivity: 96.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.93
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 10.86
ACD/KOC (pH 7.4): 139.81
Polar Surface Area: 66 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 61.2±5.0 dyne/cm
Molar Volume: 272.2±5.0 cm3

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