ChemSpider 2D Image | precorrin-5 | C45H54N4O17

precorrin-5

  • Molecular FormulaC45H54N4O17
  • Average mass922.927 Da
  • Monoisotopic mass922.348389 Da
  • ChemSpider ID4444435

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

precorrin-5
3,3',3'',3'''-[(2S,3S,7S,11S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid
Precorrin 5

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

C06416 [DBID]
  • Miscellaneous

    • Chemical Class:

      The intermediate in the biosynthesis of vitamin B<smallsub>12</smallsub> from uroporphyrinogen III in which five methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction. ChEBI CHEBI:27630
      The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which five methyl groups have been introduced into the tetrapyrrole framework, together with ring ; contraction. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27630
      The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which five methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction. ChEBI CHEBI:27630

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1193.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 191.4±6.0 kJ/mol
Flash Point: 675.6±34.3 °C
Index of Refraction: 1.667
Molar Refractivity: 225.6±0.5 cm3
#H bond acceptors: 21
#H bond donors: 9
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -0.09
ACD/LogD (pH 5.5): -7.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 365 Å2
Polarizability: 89.4±0.5 10-24cm3
Surface Tension: 66.2±7.0 dyne/cm
Molar Volume: 606.5±7.0 cm3

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