cobalt;3-[(1R,2S,3S,7S,8S,13S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxymethyl)-2,7-bis(2-imino-2-oxidoethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate

C45H56CoN6O12-6 — CID 139031193

About cobalt;3-[(1R,2S,3S,7S,8S,13S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxymethyl)-2,7-bis(2-imino-2-oxidoethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate

cobalt;3-[(1R,2S,3S,7S,8S,13S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxymethyl)-2,7-bis(2-imino-2-oxidoethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate (PubChem CID 139031193) has the molecular formula C45H56CoN6O12-6 and a molecular weight of 931.91 g/mol. Its IUPAC name is cobalt;3-[(1R,2S,3S,7S,8S,13S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxymethyl)-2,7-bis(2-imino-2-oxidoethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate.

Molecular Properties

• Compound Name: cobalt;3-[(1R,2S,3S,7S,8S,13S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxymethyl)-2,7-bis(2-imino-2-oxidoethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate
• PubChem CID: 139031193
• Molecular Formula: C45H56CoN6O12-6
• Molecular Weight: 931.91 g/mol
• Exact Mass: 931.33
• IUPAC Name: cobalt;3-[(1R,2S,3S,7S,8S,13S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxymethyl)-2,7-bis(2-imino-2-oxidoethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate
• SMILES: [Co].[H]/N=C(\[O-])C[C@]1(C)C2=C(C)C3=N[C@@](C)([C@@H]4N=C(C(C)=C5N=C(C=C(N2)[C@H]1CCC(=O)[O-])C(C)(C)[C@@H]5CCC(=O)[O-])[C@](C)(CCC(=O)[O-])[C@H]4CC(=O)O)[C@@](C)(C/C([O-])=N\[H])[C@@H]3CCC(=O)[O-]
• InChI: InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/p-6/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1
• InChIKey: WQMQQGJOXQGKLZ-OKJGWHJPSA-H
• XLogP: -0.92
• TPSA: 340.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.91
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cobalt;3-[(1R,2S,3S,7S,8S,13S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxymethyl)-2,7-bis(2-imino-2-oxidoethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate?

The IUPAC name of cobalt;3-[(1R,2S,3S,7S,8S,13S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxymethyl)-2,7-bis(2-imino-2-oxidoethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate (CID 139031193) is cobalt;3-[(1R,2S,3S,7S,8S,13S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxymethyl)-2,7-bis(2-imino-2-oxidoethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate.

What is the SMILES notation for cobalt;3-[(1R,2S,3S,7S,8S,13S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxymethyl)-2,7-bis(2-imino-2-oxidoethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate?

The canonical SMILES for cobalt;3-[(1R,2S,3S,7S,8S,13S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxymethyl)-2,7-bis(2-imino-2-oxidoethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate is [Co].[H]/N=C(\[O-])C[C@]1(C)C2=C(C)C3=N[C@@](C)([C@@H]4N=C(C(C)=C5N=C(C=C(N2)[C@H]1CCC(=O)[O-])C(C)(C)[C@@H]5CCC(=O)[O-])[C@](C)(CCC(=O)[O-])[C@H]4CC(=O)O)[C@@](C)(C/C([O-])=N\[H])[C@@H]3CCC(=O)[O-].

What is the InChIKey of cobalt;3-[(1R,2S,3S,7S,8S,13S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxymethyl)-2,7-bis(2-imino-2-oxidoethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate?

The InChIKey is WQMQQGJOXQGKLZ-OKJGWHJPSA-H. The full InChI is InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/p-6/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1.

What are the key properties of cobalt;3-[(1R,2S,3S,7S,8S,13S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxymethyl)-2,7-bis(2-imino-2-oxidoethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate?

cobalt;3-[(1R,2S,3S,7S,8S,13S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxymethyl)-2,7-bis(2-imino-2-oxidoethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate has a molecular weight of 931.91 g/mol, XLogP of -0.92, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt;3-[(1R,2S,3S,7S,8S,13S,17R,18R,19R)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxymethyl)-2,7-bis(2-imino-2-oxidoethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate is sourced from PubChem (CID 139031193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).