ChemSpider 2D Image | 3-[(1r,2r,3r,5r,6s,7r,9z,12s,13s,14z,17s,18s,19r)-2,13,18-Tris(2-Hydroxy-2-Oxoethyl)-3,12,17-Tris(3-Hydroxy-3-Oxopropyl)-3,5,8,8,13,15,18,19-Octamethyl-1,2,5,6,7,12,17,22-Octahydrocorrin-7-Yl]propanoic Acid | C45H62N4O14

3-[(1r,2r,3r,5r,6s,7r,9z,12s,13s,14z,17s,18s,19r)-2,13,18-Tris(2-Hydroxy-2-Oxoethyl)-3,12,17-Tris(3-Hydroxy-3-Oxopropyl)-3,5,8,8,13,15,18,19-Octamethyl-1,2,5,6,7,12,17,22-Octahydrocorrin-7-Yl]propanoic Acid

  • Molecular FormulaC45H62N4O14
  • Average mass882.992 Da
  • Monoisotopic mass882.426270 Da
  • ChemSpider ID65322773

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

3-[(1r,2r,3r,5r,6s,7r,9z,12s,13s,14z,17s,18s,19r)-2,13,18-Tris(2-Hydroxy-2-Oxoethyl)-3,12,17-Tris(3-Hydroxy-3-Oxopropyl)-3,5,8,8,13,15,18,19-Octamethyl-1,2,5,6,7,12,17,22-Octahydrocorrin-7-Yl]propanoic Acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1076.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 170.9±6.0 kJ/mol
Flash Point: 604.6±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: 3.32
ACD/LogD (pH 5.5): -3.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.88
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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