ChemSpider 2D Image | 3,3',3'',3'''-[(1R,2S,12Z,14S,15S,17Z,19S,20S)-4,10,15-Tris(carboxymethyl)-2-hydroxy-2,15,20-trimethyl-22-oxo-23-oxa-24,25,26,27-tetraazahexacyclo[16.5.1.1~3,6~.1~8,11~.1~13,16~.0~1,20~]heptacosa-3,5, 8,10,12,16(25),17-heptaene-5,9,14,19-tetrayl]tetrapropanoic acid | C43H50N4O17

3,3',3'',3'''-[(1R,2S,12Z,14S,15S,17Z,19S,20S)-4,10,15-Tris(carboxymethyl)-2-hydroxy-2,15,20-trimethyl-22-oxo-23-oxa-24,25,26,27-tetraazahexacyclo[16.5.1.13,6.18,11.113,16.01,20]heptacosa-3,5, 8,10,12,16(25),17-heptaene-5,9,14,19-tetrayl]tetrapropanoic acid

  • Molecular FormulaC43H50N4O17
  • Average mass894.874 Da
  • Monoisotopic mass894.317078 Da
  • ChemSpider ID26333144

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

3,3',3'',3'''-[(1R,2S,12Z,14S,15S,17Z,19S,20S)-4,10,15-Tris(carboxymethyl)-2-hydroxy-2,15,20-trimethyl-22-oxo-23-oxa-24,25,26,27-tetraazahexacyclo[16.5.1.13,6.18,11.113,16.01,20]heptacosa-3,5, ; 8,10,12,16(25),17-heptaen-5,9,14,19-tetrayl]tetrapropansäure [German] [ACD/IUPAC Name]
3,3',3'',3'''-[(1R,2S,12Z,14S,15S,17Z,19S,20S)-4,10,15-Tris(carboxymethyl)-2-hydroxy-2,15,20-trimethyl-22-oxo-23-oxa-24,25,26,27-tetraazahexacyclo[16.5.1.13,6.18,11.113,16.01,20]heptacosa-3,5, ; 8,10,12,16(25),17-heptaene-5,9,14,19-tetrayl]tetrapropanoic acid [ACD/IUPAC Name]
Acide 3,3',3'',3'''-[(1R,2S,12Z,14S,15S,17Z,19S,20S)-4,10,15-tris(carboxyméthyl)-2-hydroxy-2,15,20-triméthyl-22-oxo-23-oxa-24,25,26,27-tétraazahexacyclo[16.5.1.13,6.18,11.113,16.01,20]heptacos a-3,5,8,10,12,16(25),17-heptaène-5,9,14,19-tétrayl]tetrapropanoïque [French] [ACD/IUPAC Name]
3,3',3'',3'''-(7S,8S,12S,13S,14R,15S)-2,7,12,18-tetrakis(2-carboxyethyl)-3,8,17-tris(carboxymethyl)-15-hydroxy-8,13,15-trimethyl-7,8,12,13,14,15,20,24-octahydroporphyrin-13(1),14-carbolactone
Precorrin 3B
precorrin-3B

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

6365776 [DBID]
  • Miscellaneous

    • Chemical Class:

      The intermediate in the biosynthesis of vitamin B<smallsub>12</smallsub> from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framew ork and in which the carboxymethyl group at position 2 has been oxidised to form a lactone ring. ChEBI CHEBI:27711
      The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framew; ork and in which th e carboxymethyl group at position 2 has been oxidised to form a lactone ring. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27711
      The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framework and in which the carboxymethyl group at position 2 has been oxidised to form a lactone ring. ChEBI CHEBI:27711

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1233.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 192.3±3.0 kJ/mol
Flash Point: 699.8±34.3 °C
Index of Refraction: 1.705
Molar Refractivity: 214.2±0.5 cm3
#H bond acceptors: 21
#H bond donors: 11
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -1.68
ACD/LogD (pH 5.5): -7.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 364 Å2
Polarizability: 84.9±0.5 10-24cm3
Surface Tension: 72.9±7.0 dyne/cm
Molar Volume: 551.6±7.0 cm3

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