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

C59H87N9O16 — CID 53475524

About 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

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 (PubChem CID 53475524) has the molecular formula C59H87N9O16 and a molecular weight of 1178.39 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 53475524
• Molecular Formula: C59H87N9O16
• Molecular Weight: 1178.39 g/mol
• Exact Mass: 1177.63
• IUPAC Name: 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
• SMILES: COC(=O)CC[C@@H]1C2=C(C)C3=NC([C@H](CC(=O)OC)[C@@]3(C)CCC(=O)OC)[C@]3(C)N=C(/C(C)=C4\NC(=CC(=N2)C1(C)C)[C@@](O)(CCC(=O)NCc1cn(CCOCCO)nn1)[C@]4(C)CC(=O)NCCO)[C@@H](CCC(=O)OC)[C@]3(C)CC(=O)OC
• InChI: InChI=1S/C59H87N9O16/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/h29,33,37-39,53,63,69-70,78H,14-28,30-32H2,1-13H3,(H,60,72)(H,61,71)/b41-29?,49-34?,52-35-/t37-,38-,39+,53?,55-,56+,57-,58+,59+/m1/s1
• InChIKey: OEOMBCPJQLYSAJ-SODFOXEVSA-N
• XLogP: 3.33
• TPSA: 339.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1178.39
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)CC[C@@H]1C2=C(C)C3=NC([C@H](CC(=O)OC)[C@@]3(C)CCC(=O)OC)[C@]3(C)N=C(/C(C)=C4\NC(=CC(=N2)C1(C)C)[C@@](O)(CCC(=O)NCc1cn(CCOCCO)nn1)[C@]4(C)CC(=O)NCCO)[C@@H](CCC(=O)OC)[C@]3(C)CC(=O)OC.

What is the InChIKey of 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?

The InChIKey is OEOMBCPJQLYSAJ-SODFOXEVSA-N. The full InChI is InChI=1S/C59H87N9O16/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/h29,33,37-39,53,63,69-70,78H,14-28,30-32H2,1-13H3,(H,60,72)(H,61,71)/b41-29?,49-34?,52-35-/t37-,38-,39+,53?,55-,56+,57-,58+,59+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 1178.39 g/mol, XLogP of 3.33, 27 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 53475524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).