cobalt(3+);methyl 3-[(2R,3R,4Z,7S,9Z,12R,13R,14Z,17S,18S,19R)-12-hydroxy-13-[2-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,17-tetrahydrocorrin-21-id-7-yl]propanoate;dicyanide

C60H83CoN10O16 — CID 53475442

IUPACcobalt(3+);methyl 3-[(2R,3R,4Z,7S,9Z,12R,13R,14Z,17S,18S,19R)-12-hydroxy-13-[2-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,17-tetrahydrocorrin-21-id-7-yl]propanoate;dicyanide
SMILESCOC(=O)CC[C@@H]1C2=N/C(=C\C3=N/C(=C(/C)C4=N[C@@](C)(C5[N-]/C(=C\2C)[C@](C)(CCC(=O)OC)[C@H]5CC(=O)OC)[C@@](C)(CC(=O)OC)[C@@H]4CCC(=O)OC)[C@@](C)(CC(=O)NCc2cn(CCOCCO)nn2)[C@]3(O)CCC(=O)OC)C1(C)C.[C-]#N.[C-]#N.[Co+3]
InChIInChI=1S/C58H84N8O16.2CN.Co/c1-33-48-36(15-17-42(69)76-9)53(3,4)39(60-48)28-40-58(75,22-20-45(72)79-12)56(7,29-41(68)59-31-35-32-66(65-64-35)23-25-82-26-24-67)51(61-40)34(2)49-37(16-18-43(70)77-10)55(6,30-47(74)81-14)57(8,63-49)52-38(27-46(73)80-13)54(5,50(33)62-52)21-19-44(71)78-11;2*1-2;/h28,32,36-38,52,67,75H,15-27,29-31H2,1-14H3,(H2,59,60,61,62,63,68);;;/q;2*-1;+3/p-1/t36-,37-,38+,52?,54-,55+,56-,57+,58+;;;/m1.../s1
InChIKeyXHHJPHISIUKTMS-IKGXSOIHSA-M
MW1259.31 g/mol
LogP5.37
Rot. Bonds25

About cobalt(3+);methyl 3-[(2R,3R,4Z,7S,9Z,12R,13R,14Z,17S,18S,19R)-12-hydroxy-13-[2-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,17-tetrahydrocorrin-21-id-7-yl]propanoate;dicyanide

cobalt(3+);methyl 3-[(2R,3R,4Z,7S,9Z,12R,13R,14Z,17S,18S,19R)-12-hydroxy-13-[2-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,17-tetrahydrocorrin-21-id-7-yl]propanoate;dicyanide (PubChem CID 53475442) has the molecular formula C60H83CoN10O16 and a molecular weight of 1259.31 g/mol. Its IUPAC name is cobalt(3+);methyl 3-[(2R,3R,4Z,7S,9Z,12R,13R,14Z,17S,18S,19R)-12-hydroxy-13-[2-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,17-tetrahydrocorrin-21-id-7-yl]propanoate;dicyanide.

Molecular Properties

Compound Namecobalt(3+);methyl 3-[(2R,3R,4Z,7S,9Z,12R,13R,14Z,17S,18S,19R)-12-hydroxy-13-[2-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,17-tetrahydrocorrin-21-id-7-yl]propanoate;dicyanide
PubChem CID53475442
Molecular FormulaC60H83CoN10O16
Molecular Weight1259.31 g/mol
Exact Mass1258.53
IUPAC Namecobalt(3+);methyl 3-[(2R,3R,4Z,7S,9Z,12R,13R,14Z,17S,18S,19R)-12-hydroxy-13-[2-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,17-tetrahydrocorrin-21-id-7-yl]propanoate;dicyanide
SMILESCOC(=O)CC[C@@H]1C2=N/C(=C\C3=N/C(=C(/C)C4=N[C@@](C)(C5[N-]/C(=C\2C)[C@](C)(CCC(=O)OC)[C@H]5CC(=O)OC)[C@@](C)(CC(=O)OC)[C@@H]4CCC(=O)OC)[C@@](C)(CC(=O)NCc2cn(CCOCCO)nn2)[C@]3(O)CCC(=O)OC)C1(C)C.[C-]#N.[C-]#N.[Co+3]
InChIInChI=1S/C58H84N8O16.2CN.Co/c1-33-48-36(15-17-42(69)76-9)53(3,4)39(60-48)28-40-58(75,22-20-45(72)79-12)56(7,29-41(68)59-31-35-32-66(65-64-35)23-25-82-26-24-67)51(61-40)34(2)49-37(16-18-43(70)77-10)55(6,30-47(74)81-14)57(8,63-49)52-38(27-46(73)80-13)54(5,50(33)62-52)21-19-44(71)78-11;2*1-2;/h28,32,36-38,52,67,75H,15-27,29-31H2,1-14H3,(H2,59,60,61,62,63,68);;;/q;2*-1;+3/p-1/t36-,37-,38+,52?,54-,55+,56-,57+,58+;;;/m1.../s1
InChIKeyXHHJPHISIUKTMS-IKGXSOIHSA-M
XLogP5.37
TPSA366.06 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.31
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze cobalt(3+);methyl 3-[(2R,3R,4Z,7S,9Z,12R,13R,14Z,17S,18S,19R)-12-hydroxy-13-[2-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,17-tetrahydrocorrin-21-id-7-yl]propanoate;dicyanide with MolForge

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Related Compounds

methyl 3-[(2R,3R,7S,12R,13R,14Z,17S,18S,19R)-12-hydroxy-13-[2-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,17,23-tetrahydro-1H-corrin-7-yl]propanoate
CID 53475443
cobalt(3+);methyl 3-[(2R,3R,4Z,7S,9Z,12R,13R,14Z,17S,18S,19R)-12-hydroxy-12-[3-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methylamino]-3-oxopropyl]-13-[2-(2-hydroxyethylamino)-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,17-bis(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,17-tetrahydrocorrin-21-id-7-yl]propanoate;dicyanide
CID 53475523
methyl 3-[(2R,3R,7S,12R,13R,14Z,17S,18S,19R)-12-hydroxy-12-[3-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methylamino]-3-oxopropyl]-13-[2-(2-hydroxyethylamino)-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,17-bis(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,17,23-tetrahydro-1H-corrin-7-yl]propanoate
CID 53475524

Frequently Asked Questions

What is the IUPAC name of cobalt(3+);methyl 3-[(2R,3R,4Z,7S,9Z,12R,13R,14Z,17S,18S,19R)-12-hydroxy-13-[2-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,17-tetrahydrocorrin-21-id-7-yl]propanoate;dicyanide?
The IUPAC name of cobalt(3+);methyl 3-[(2R,3R,4Z,7S,9Z,12R,13R,14Z,17S,18S,19R)-12-hydroxy-13-[2-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,17-tetrahydrocorrin-21-id-7-yl]propanoate;dicyanide (CID 53475442) is cobalt(3+);methyl 3-[(2R,3R,4Z,7S,9Z,12R,13R,14Z,17S,18S,19R)-12-hydroxy-13-[2-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,17-tetrahydrocorrin-21-id-7-yl]propanoate;dicyanide.
What is the SMILES notation for cobalt(3+);methyl 3-[(2R,3R,4Z,7S,9Z,12R,13R,14Z,17S,18S,19R)-12-hydroxy-13-[2-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,17-tetrahydrocorrin-21-id-7-yl]propanoate;dicyanide?
The canonical SMILES for cobalt(3+);methyl 3-[(2R,3R,4Z,7S,9Z,12R,13R,14Z,17S,18S,19R)-12-hydroxy-13-[2-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,17-tetrahydrocorrin-21-id-7-yl]propanoate;dicyanide is COC(=O)CC[C@@H]1C2=N/C(=C\C3=N/C(=C(/C)C4=N[C@@](C)(C5[N-]/C(=C\2C)[C@](C)(CCC(=O)OC)[C@H]5CC(=O)OC)[C@@](C)(CC(=O)OC)[C@@H]4CCC(=O)OC)[C@@](C)(CC(=O)NCc2cn(CCOCCO)nn2)[C@]3(O)CCC(=O)OC)C1(C)C.[C-]#N.[C-]#N.[Co+3].
What is the InChIKey of cobalt(3+);methyl 3-[(2R,3R,4Z,7S,9Z,12R,13R,14Z,17S,18S,19R)-12-hydroxy-13-[2-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,17-tetrahydrocorrin-21-id-7-yl]propanoate;dicyanide?
The InChIKey is XHHJPHISIUKTMS-IKGXSOIHSA-M. The full InChI is InChI=1S/C58H84N8O16.2CN.Co/c1-33-48-36(15-17-42(69)76-9)53(3,4)39(60-48)28-40-58(75,22-20-45(72)79-12)56(7,29-41(68)59-31-35-32-66(65-64-35)23-25-82-26-24-67)51(61-40)34(2)49-37(16-18-43(70)77-10)55(6,30-47(74)81-14)57(8,63-49)52-38(27-46(73)80-13)54(5,50(33)62-52)21-19-44(71)78-11;2*1-2;/h28,32,36-38,52,67,75H,15-27,29-31H2,1-14H3,(H2,59,60,61,62,63,68);;;/q;2*-1;+3/p-1/t36-,37-,38+,52?,54-,55+,56-,57+,58+;;;/m1.../s1.
What are the key properties of cobalt(3+);methyl 3-[(2R,3R,4Z,7S,9Z,12R,13R,14Z,17S,18S,19R)-12-hydroxy-13-[2-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,17-tetrahydrocorrin-21-id-7-yl]propanoate;dicyanide?
cobalt(3+);methyl 3-[(2R,3R,4Z,7S,9Z,12R,13R,14Z,17S,18S,19R)-12-hydroxy-13-[2-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,17-tetrahydrocorrin-21-id-7-yl]propanoate;dicyanide has a molecular weight of 1259.31 g/mol, XLogP of 5.37, 25 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(3+);methyl 3-[(2R,3R,4Z,7S,9Z,12R,13R,14Z,17S,18S,19R)-12-hydroxy-13-[2-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,17-tetrahydrocorrin-21-id-7-yl]propanoate;dicyanide is sourced from PubChem (CID 53475442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).