ChemSpider 2D Image | 3-[(4Z,9Z,14Z)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,21-hexahydrocorrin-8-yl]propanoic acid | C45H60N4O14

3-[(4Z,9Z,14Z)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,21-hexahydrocorrin-8-yl]propanoic acid

  • Molecular FormulaC45H60N4O14
  • Average mass880.976 Da
  • Monoisotopic mass880.410583 Da
  • ChemSpider ID16743914
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres


More details:






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

Density: 1.4±0.1 g/cm3
Boiling Point: 1071.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 170.1±6.0 kJ/mol
Flash Point: 601.8±34.3 °C
Index of Refraction: 1.647
Molar Refractivity: 222.5±0.5 cm3
#H bond acceptors: 18
#H bond donors: 8
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 1.73
ACD/LogD (pH 5.5): -4.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 310 Å2
Polarizability: 88.2±0.5 10-24cm3
Surface Tension: 58.1±7.0 dyne/cm
Molar Volume: 612.3±7.0 cm3

Click to predict properties on the Chemicalize site






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