cobalt;cyclohexanethiol;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(3R,5Z,7S,10Z,12S,13S,14Z,17S,18S)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl phosphate

C68H101CoN13O14PS- — CID 10285623

About cobalt;cyclohexanethiol;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(3R,5Z,7S,10Z,12S,13S,14Z,17S,18S)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl phosphate

cobalt;cyclohexanethiol;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(3R,5Z,7S,10Z,12S,13S,14Z,17S,18S)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl phosphate (PubChem CID 10285623) has the molecular formula C68H101CoN13O14PS- and a molecular weight of 1446.61 g/mol. Its IUPAC name is cobalt;cyclohexanethiol;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(3R,5Z,7S,10Z,12S,13S,14Z,17S,18S)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl phosphate.

Molecular Properties

• Compound Name: cobalt;cyclohexanethiol;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(3R,5Z,7S,10Z,12S,13S,14Z,17S,18S)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl phosphate
• PubChem CID: 10285623
• Molecular Formula: C68H101CoN13O14PS-
• Molecular Weight: 1446.61 g/mol
• Exact Mass: 1445.64
• IUPAC Name: cobalt;cyclohexanethiol;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(3R,5Z,7S,10Z,12S,13S,14Z,17S,18S)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl phosphate
• SMILES: C/C1=C2/N=C(/C=C3\N/C(=C(/C)C4=NC(C)(C5N=C1[C@](C)(CCC(=O)NCC(C)OP(=O)([O-])O[C@H]1[C@@H](O)[C@@H](n6cnc7cc(C)c(C)cc76)O[C@@H]1CO)C5CC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O.SC1CCCCC1.[Co]
• InChI: InChI=1S/C62H90N13O14P.C6H12S.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;7-6-4-2-1-3-5-6;/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);6-7H,1-5H2;/p-1/b38-23-,50-32-,55-33-;;/t31?,34-,35-,36-,37?,41-,52-,53-,56?,57+,59-,60+,61+,62?;;/m1../s1
• InChIKey: LWOKVMGRXZPNTF-QPQIGISYSA-M
• XLogP: 4.78
• TPSA: 462.85 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1446.61
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cobalt;cyclohexanethiol;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(3R,5Z,7S,10Z,12S,13S,14Z,17S,18S)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl phosphate?

The IUPAC name of cobalt;cyclohexanethiol;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(3R,5Z,7S,10Z,12S,13S,14Z,17S,18S)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl phosphate (CID 10285623) is cobalt;cyclohexanethiol;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(3R,5Z,7S,10Z,12S,13S,14Z,17S,18S)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl phosphate.

What is the SMILES notation for cobalt;cyclohexanethiol;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(3R,5Z,7S,10Z,12S,13S,14Z,17S,18S)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl phosphate?

The canonical SMILES for cobalt;cyclohexanethiol;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(3R,5Z,7S,10Z,12S,13S,14Z,17S,18S)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl phosphate is C/C1=C2/N=C(/C=C3\N/C(=C(/C)C4=NC(C)(C5N=C1[C@](C)(CCC(=O)NCC(C)OP(=O)([O-])O[C@H]1[C@@H](O)[C@@H](n6cnc7cc(C)c(C)cc76)O[C@@H]1CO)C5CC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O.SC1CCCCC1.[Co].

What is the InChIKey of cobalt;cyclohexanethiol;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(3R,5Z,7S,10Z,12S,13S,14Z,17S,18S)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl phosphate?

The InChIKey is LWOKVMGRXZPNTF-QPQIGISYSA-M. The full InChI is InChI=1S/C62H90N13O14P.C6H12S.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;7-6-4-2-1-3-5-6;/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);6-7H,1-5H2;/p-1/b38-23-,50-32-,55-33-;;/t31?,34-,35-,36-,37?,41-,52-,53-,56?,57+,59-,60+,61+,62?;;/m1../s1.

What are the key properties of cobalt;cyclohexanethiol;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(3R,5Z,7S,10Z,12S,13S,14Z,17S,18S)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl phosphate?

cobalt;cyclohexanethiol;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(3R,5Z,7S,10Z,12S,13S,14Z,17S,18S)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl phosphate has a molecular weight of 1446.61 g/mol, XLogP of 4.78, 26 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt;cyclohexanethiol;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(3R,5Z,7S,10Z,12S,13S,14Z,17S,18S)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl phosphate is sourced from PubChem (CID 10285623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).