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

C58H84N8O16 — CID 53475443

IUPACmethyl 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
SMILESCOC(=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)OC)[C@]4(C)CC(=O)NCc1cn(CCOCCO)nn1)[C@@H](CCC(=O)OC)[C@]3(C)CC(=O)OC
InChIInChI=1S/C58H84N8O16/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/h28,32,36-38,52,61,67,75H,15-27,29-31H2,1-14H3,(H,59,68)/b40-28?,48-33?,51-34-/t36-,37-,38+,52?,54-,55+,56-,57+,58+/m1/s1
InChIKeyQRVINDZGJZINQD-DZDIOJEESA-N
MW1149.35 g/mol
LogP4.40
Rot. Bonds25

About 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

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 (PubChem CID 53475443) has the molecular formula C58H84N8O16 and a molecular weight of 1149.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID53475443
Molecular FormulaC58H84N8O16
Molecular Weight1149.35 g/mol
Exact Mass1148.60
IUPAC Namemethyl 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
SMILESCOC(=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)OC)[C@]4(C)CC(=O)NCc1cn(CCOCCO)nn1)[C@@H](CCC(=O)OC)[C@]3(C)CC(=O)OC
InChIInChI=1S/C58H84N8O16/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/h28,32,36-38,52,61,67,75H,15-27,29-31H2,1-14H3,(H,59,68)/b40-28?,48-33?,51-34-/t36-,37-,38+,52?,54-,55+,56-,57+,58+/m1/s1
InChIKeyQRVINDZGJZINQD-DZDIOJEESA-N
XLogP4.40
TPSA316.41 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds25
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.35
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl 3-[(2R,3R,7S,12R,13R,14Z,17S,18S,19R)-13-[2-[2-[2-[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-12-hydroxy-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 53474349
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-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-7-(2-oxo-2-prop-2-ynoxyethyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate
CID 71612958
methyl (1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R)-7,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-2-carboxylate
CID 58003395
3-[18-[3-[2-[2-[2-[[2-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,8,13,17-tetrakis(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-7-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 73334058
3-[(1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxyethyl)-18-(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid
CID 5462315
methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-7-[2-[10-[3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-(2-trimethylsilylethoxy)propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]decylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate
CID 73333843
[(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-(6-methoxybenzimidazol-1-yl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-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] hydrogen phosphate
CID 155289447
[(2R)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,12S,13S,14Z,17S,18S,19R)-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] hydrogen phosphate
CID 58619395
[(2S,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7R,12R,13S,17S,18S,19R)-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] hydrogen phosphate
CID 73265346
[(2R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-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] hydrogen phosphate
CID 91972124
cobalt(2+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,14Z,17S,18S,19R)-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;sulfite
CID 10214234

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)OC)[C@]4(C)CC(=O)NCc1cn(CCOCCO)nn1)[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-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?
The InChIKey is QRVINDZGJZINQD-DZDIOJEESA-N. The full InChI is InChI=1S/C58H84N8O16/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/h28,32,36-38,52,61,67,75H,15-27,29-31H2,1-14H3,(H,59,68)/b40-28?,48-33?,51-34-/t36-,37-,38+,52?,54-,55+,56-,57+,58+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1149.35 g/mol, XLogP of 4.40, 25 rotatable bonds, 4 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-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 is sourced from PubChem (CID 53475443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).