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

C61H86CoN11O16 — CID 53475523

IUPACcobalt(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
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)NCCO)[C@]3(O)CCC(=O)NCc2cn(CCOCCO)nn2)C1(C)C.[C-]#N.[C-]#N.[Co+3]
InChIInChI=1S/C59H87N9O16.2CN.Co/c1-34-49-37(14-16-44(73)79-9)54(3,4)40(62-49)29-41-59(78,21-18-42(71)61-32-36-33-68(67-66-36)23-26-84-27-25-70)57(7,30-43(72)60-22-24-69)52(63-41)35(2)50-38(15-17-45(74)80-10)56(6,31-48(77)83-13)58(8,65-50)53-39(28-47(76)82-12)55(5,51(34)64-53)20-19-46(75)81-11;2*1-2;/h29,33,37-39,53,69-70,78H,14-28,30-32H2,1-13H3,(H3,60,61,62,63,64,65,71,72);;;/q;2*-1;+3/p-1/t37-,38-,39+,53?,55-,56+,57-,58+,59+;;;/m1.../s1
InChIKeyXHVUTAKBDNUTOQ-CZLYRCAWSA-M
MW1288.35 g/mol
LogP4.31
Rot. Bonds27

About 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

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 (PubChem CID 53475523) has the molecular formula C61H86CoN11O16 and a molecular weight of 1288.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecobalt(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
PubChem CID53475523
Molecular FormulaC61H86CoN11O16
Molecular Weight1288.35 g/mol
Exact Mass1287.56
IUPAC Namecobalt(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
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)NCCO)[C@]3(O)CCC(=O)NCc2cn(CCOCCO)nn2)C1(C)C.[C-]#N.[C-]#N.[Co+3]
InChIInChI=1S/C59H87N9O16.2CN.Co/c1-34-49-37(14-16-44(73)79-9)54(3,4)40(62-49)29-41-59(78,21-18-42(71)61-32-36-33-68(67-66-36)23-26-84-27-25-70)57(7,30-43(72)60-22-24-69)52(63-41)35(2)50-38(15-17-45(74)80-10)56(6,31-48(77)83-13)58(8,65-50)53-39(28-47(76)82-12)55(5,51(34)64-53)20-19-46(75)81-11;2*1-2;/h29,33,37-39,53,69-70,78H,14-28,30-32H2,1-13H3,(H3,60,61,62,63,64,65,71,72);;;/q;2*-1;+3/p-1/t37-,38-,39+,53?,55-,56+,57-,58+,59+;;;/m1.../s1
InChIKeyXHVUTAKBDNUTOQ-CZLYRCAWSA-M
XLogP4.31
TPSA389.09 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds27
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001288.35
LogP ≤ 54.31
H-Bond Donors ≤ 55
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-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 with MolForge

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Related Compounds

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
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
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)NCCO)[C@]3(O)CCC(=O)NCc2cn(CCOCCO)nn2)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-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?
The InChIKey is XHVUTAKBDNUTOQ-CZLYRCAWSA-M. The full InChI is InChI=1S/C59H87N9O16.2CN.Co/c1-34-49-37(14-16-44(73)79-9)54(3,4)40(62-49)29-41-59(78,21-18-42(71)61-32-36-33-68(67-66-36)23-26-84-27-25-70)57(7,30-43(72)60-22-24-69)52(63-41)35(2)50-38(15-17-45(74)80-10)56(6,31-48(77)83-13)58(8,65-50)53-39(28-47(76)82-12)55(5,51(34)64-53)20-19-46(75)81-11;2*1-2;/h29,33,37-39,53,69-70,78H,14-28,30-32H2,1-13H3,(H3,60,61,62,63,64,65,71,72);;;/q;2*-1;+3/p-1/t37-,38-,39+,53?,55-,56+,57-,58+,59+;;;/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-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?
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 has a molecular weight of 1288.35 g/mol, XLogP of 4.31, 27 rotatable bonds, 5 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-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 is sourced from PubChem (CID 53475523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).