ChemSpider 2D Image | [(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-3,7,12,17-tetrakis(2-carboxyethyl)-2,13,18-tris(carboxymethyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-yl]cobalt(1+) | C45H59CoN4O14

[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-3,7,12,17-tetrakis(2-carboxyethyl)-2,13,18-tris(carboxymethyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-yl]cobalt(1+)

  • Molecular FormulaC45H59CoN4O14
  • Average mass938.901 Da
  • Monoisotopic mass938.335449 Da
  • ChemSpider ID23089876

  • Charge - Charge

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

3,3',3'',3'''-{[(1R,2S,3S,7S,8S,17R,18R,19R)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethylcorrin-3,8,13,17-tetrayl-κ(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt(II)
cob(II)yrinic acid
  • Miscellaneous

    • Chemical Class:

      A cobalt-corrinoid heptacarboxylic acid with 8 methyl groups at positions 1, 2, 5, 7, 12, 15, 17; -CH2COOH groups at positions 2, 7, 18; -CH2CH2COOH groups at positions 3, 8, 13, 17; and divalent coba lt centred among the four nitrogens. It is a part of the vitamin B12 structure. ChEBI CHEBI:52499

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

Density:
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Molar Refractivity:
#H bond acceptors: 18
#H bond donors: 7
#Freely Rotating Bonds: 19
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 301 Å2
Polarizability:
Surface Tension:
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