ChemSpider 2D Image | precorrin-2 | C42H48N4O16

precorrin-2

  • Molecular FormulaC42H48N4O16
  • Average mass864.848 Da
  • Monoisotopic mass864.306519 Da
  • ChemSpider ID26333172

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

21H,22H-Porphine-2,7,12,18-tetrapropanoic acid, 3,8,13,17-tetrakis(carboxymethyl)-7,8,12,13,20,24-hexahydro-8,13-dimethyl-, (7S,8S,12S,13S)- [ACD/Index Name]
3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-Tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid [ACD/IUPAC Name]
3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-Tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropansäure [German] [ACD/IUPAC Name]
Acide 3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tétrakis(carboxyméthyl)-8,13-diméthyl-7,8,12,13,20,24-hexahydroporphyrine-2,7,12,18-tétrayl]tetrapropanoïque [French] [ACD/IUPAC Name]
precorrin-2
3-[(1Z,4S,5S,6Z,17Z,19S,20S)-10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-5,20-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,13,15,17-oct
82542-92-5 [RN]
aen-4-yl]propanoic acid
Precorrin 2

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

  • Miscellaneous

    • Chemical Class:

      The second intermediate in the biosynthesis of vitamin B<smallsub>12</smallsub> from uroporphyrinogen III, in which methyl groups have been introduced at positions 2 and 7 of the tetrapyrrole framewor k. ChEBI CHEBI:50602
      The second intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III, in which methyl groups have been introduced at positions 2 and 7 of the tetrapyrrole framewor; k. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50602
      The second intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III, in which methyl groups have been introduced at positions 2 and 7 of the tetrapyrrole framework. ChEBI CHEBI:50602

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1243.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 194.1±3.0 kJ/mol
Flash Point: 705.9±34.3 °C
Index of Refraction: 1.692
Molar Refractivity: 209.9±0.5 cm3
#H bond acceptors: 20
#H bond donors: 11
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -0.53
ACD/LogD (pH 5.5): -7.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 354 Å2
Polarizability: 83.2±0.5 10-24cm3
Surface Tension: 70.3±7.0 dyne/cm
Molar Volume: 547.8±7.0 cm3

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