lithium;6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;methyl 6-[[(2R)-2-(ethoxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;hydroxide

C89H131LiN12O28 — CID 161110199

About lithium;6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;methyl 6-[[(2R)-2-(ethoxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;hydroxide

lithium;6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;methyl 6-[[(2R)-2-(ethoxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;hydroxide (PubChem CID 161110199) has the molecular formula C89H131LiN12O28 and a molecular weight of 1824.02 g/mol. Its IUPAC name is lithium;6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;methyl 6-[[(2R)-2-(ethoxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;hydroxide.

Molecular Properties

• Compound Name: lithium;6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;methyl 6-[[(2R)-2-(ethoxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;hydroxide
• PubChem CID: 161110199
• Molecular Formula: C89H131LiN12O28
• Molecular Weight: 1824.02 g/mol
• Exact Mass: 1822.94
• IUPAC Name: lithium;6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;methyl 6-[[(2R)-2-(ethoxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;hydroxide
• SMILES: CCOC[C@@H]1COCCN(Cc2cccc(C(=O)O)n2)CCOCCOCCN(Cc2cccc(C(=O)O)n2)CCO1.CCOC[C@@H]1COCCN(Cc2cccc(C(=O)OC)n2)CCOCCOCCN(Cc2cccc(C(=O)OC)n2)CCO1.COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C(=O)OC)n3)CCO[C@H](CO)COCC2)n1.[Li+].[OH-]
• InChI: InChI=1S/C31H46N4O9.2C29H42N4O9.Li.H2O/c1-4-40-23-27-24-43-17-13-34(21-25-7-5-9-28(32-25)30(36)38-2)11-15-41-19-20-42-16-12-35(14-18-44-27)22-26-8-6-10-29(33-26)31(37)39-3;1-37-28(35)26-7-3-5-23(30-26)19-32-9-13-39-17-18-40-14-10-33(12-16-42-25(21-34)22-41-15-11-32)20-24-6-4-8-27(31-24)29(36)38-2;1-2-38-21-25-22-41-15-11-32(19-23-5-3-7-26(30-23)28(34)35)9-13-39-17-18-40-14-10-33(12-16-42-25)20-24-6-4-8-27(31-24)29(36)37;;/h5-10,27H,4,11-24H2,1-3H3;3-8,25,34H,9-22H2,1-2H3;3-8,25H,2,9-22H2,1H3,(H,34,35)(H,36,37);;1H2/q;;;+1;/p-1/t27-;2*25-;;/m111../s1
• InChIKey: UJOYJHMTGHPPMQ-IOBLZTBPSA-M
• XLogP: 1.12
• TPSA: 456.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 38
• Rotatable Bonds: 25
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1824.02
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;methyl 6-[[(2R)-2-(ethoxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;hydroxide?

The IUPAC name of lithium;6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;methyl 6-[[(2R)-2-(ethoxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;hydroxide (CID 161110199) is lithium;6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;methyl 6-[[(2R)-2-(ethoxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;hydroxide.

What is the SMILES notation for lithium;6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;methyl 6-[[(2R)-2-(ethoxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;hydroxide?

The canonical SMILES for lithium;6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;methyl 6-[[(2R)-2-(ethoxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;hydroxide is CCOC[C@@H]1COCCN(Cc2cccc(C(=O)O)n2)CCOCCOCCN(Cc2cccc(C(=O)O)n2)CCO1.CCOC[C@@H]1COCCN(Cc2cccc(C(=O)OC)n2)CCOCCOCCN(Cc2cccc(C(=O)OC)n2)CCO1.COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C(=O)OC)n3)CCO[C@H](CO)COCC2)n1.[Li+].[OH-].

What is the InChIKey of lithium;6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;methyl 6-[[(2R)-2-(ethoxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;hydroxide?

The InChIKey is UJOYJHMTGHPPMQ-IOBLZTBPSA-M. The full InChI is InChI=1S/C31H46N4O9.2C29H42N4O9.Li.H2O/c1-4-40-23-27-24-43-17-13-34(21-25-7-5-9-28(32-25)30(36)38-2)11-15-41-19-20-42-16-12-35(14-18-44-27)22-26-8-6-10-29(33-26)31(37)39-3;1-37-28(35)26-7-3-5-23(30-26)19-32-9-13-39-17-18-40-14-10-33(12-16-42-25(21-34)22-41-15-11-32)20-24-6-4-8-27(31-24)29(36)38-2;1-2-38-21-25-22-41-15-11-32(19-23-5-3-7-26(30-23)28(34)35)9-13-39-17-18-40-14-10-33(12-16-42-25)20-24-6-4-8-27(31-24)29(36)37;;/h5-10,27H,4,11-24H2,1-3H3;3-8,25,34H,9-22H2,1-2H3;3-8,25H,2,9-22H2,1H3,(H,34,35)(H,36,37);;1H2/q;;;+1;/p-1/t27-;2*25-;;/m111../s1.

What are the key properties of lithium;6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;methyl 6-[[(2R)-2-(ethoxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;hydroxide?

lithium;6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;methyl 6-[[(2R)-2-(ethoxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;hydroxide has a molecular weight of 1824.02 g/mol, XLogP of 1.12, 25 rotatable bonds, 3 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;6-[[(2R)-16-[(6-carboxy-2-pyridinyl)methyl]-2-(ethoxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;methyl 6-[[(2R)-2-(ethoxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2R)-2-(hydroxymethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;hydroxide is sourced from PubChem (CID 161110199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).