4-[2-[[[14-acetyl-17-[[1-(3-formyloxypropyl)pyridin-1-ium-2-yl]methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl]amino]methyl]pyridin-1-ium-1-yl]butanoic acid

C49H48N4O11+2 — CID 156682846

About 4-[2-[[[14-acetyl-17-[[1-(3-formyloxypropyl)pyridin-1-ium-2-yl]methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl]amino]methyl]pyridin-1-ium-1-yl]butanoic acid

4-[2-[[[14-acetyl-17-[[1-(3-formyloxypropyl)pyridin-1-ium-2-yl]methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl]amino]methyl]pyridin-1-ium-1-yl]butanoic acid (PubChem CID 156682846) has the molecular formula C49H48N4O11+2 and a molecular weight of 868.94 g/mol. Its IUPAC name is 4-[2-[[[14-acetyl-17-[[1-(3-formyloxypropyl)pyridin-1-ium-2-yl]methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl]amino]methyl]pyridin-1-ium-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[[14-acetyl-17-[[1-(3-formyloxypropyl)pyridin-1-ium-2-yl]methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl]amino]methyl]pyridin-1-ium-1-yl]butanoic acid
• PubChem CID: 156682846
• Molecular Formula: C49H48N4O11+2
• Molecular Weight: 868.94 g/mol
• Exact Mass: 868.33
• IUPAC Name: 4-[2-[[[14-acetyl-17-[[1-(3-formyloxypropyl)pyridin-1-ium-2-yl]methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl]amino]methyl]pyridin-1-ium-1-yl]butanoic acid
• SMILES: COc1c(NCc2cccc[n+]2CCCOC=O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(NCc6cccc[n+]6CCCC(=O)O)c6c(c(c1C(C(C)=O)C(C)=C6)c23)c54
• InChI: InChI=1S/C49H46N4O11/c1-26-18-32-39-42-37(29(24-55)20-34(59)41(42)48(62)46(32)50-21-30-10-4-6-13-52(30)15-8-12-35(60)61)38-28(23-54)19-33(58)40-43(38)44(39)45(36(26)27(2)57)49(63-3)47(40)51-22-31-11-5-7-14-53(31)16-9-17-64-25-56/h4-7,10-11,13-14,18-20,25,36,54-55H,8-9,12,15-17,21-24H2,1-3H3,(H2-2,50,51,58,59,60,61,62)/p+2
• InChIKey: UUMCJQXVLVMTSR-UHFFFAOYSA-P
• XLogP: 4.91
• TPSA: 216.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.94
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[[14-acetyl-17-[[1-(3-formyloxypropyl)pyridin-1-ium-2-yl]methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl]amino]methyl]pyridin-1-ium-1-yl]butanoic acid?

The IUPAC name of 4-[2-[[[14-acetyl-17-[[1-(3-formyloxypropyl)pyridin-1-ium-2-yl]methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl]amino]methyl]pyridin-1-ium-1-yl]butanoic acid (CID 156682846) is 4-[2-[[[14-acetyl-17-[[1-(3-formyloxypropyl)pyridin-1-ium-2-yl]methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl]amino]methyl]pyridin-1-ium-1-yl]butanoic acid.

What is the SMILES notation for 4-[2-[[[14-acetyl-17-[[1-(3-formyloxypropyl)pyridin-1-ium-2-yl]methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl]amino]methyl]pyridin-1-ium-1-yl]butanoic acid?

The canonical SMILES for 4-[2-[[[14-acetyl-17-[[1-(3-formyloxypropyl)pyridin-1-ium-2-yl]methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl]amino]methyl]pyridin-1-ium-1-yl]butanoic acid is COc1c(NCc2cccc[n+]2CCCOC=O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(NCc6cccc[n+]6CCCC(=O)O)c6c(c(c1C(C(C)=O)C(C)=C6)c23)c54.

What is the InChIKey of 4-[2-[[[14-acetyl-17-[[1-(3-formyloxypropyl)pyridin-1-ium-2-yl]methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl]amino]methyl]pyridin-1-ium-1-yl]butanoic acid?

The InChIKey is UUMCJQXVLVMTSR-UHFFFAOYSA-P. The full InChI is InChI=1S/C49H46N4O11/c1-26-18-32-39-42-37(29(24-55)20-34(59)41(42)48(62)46(32)50-21-30-10-4-6-13-52(30)15-8-12-35(60)61)38-28(23-54)19-33(58)40-43(38)44(39)45(36(26)27(2)57)49(63-3)47(40)51-22-31-11-5-7-14-53(31)16-9-17-64-25-56/h4-7,10-11,13-14,18-20,25,36,54-55H,8-9,12,15-17,21-24H2,1-3H3,(H2-2,50,51,58,59,60,61,62)/p+2.

What are the key properties of 4-[2-[[[14-acetyl-17-[[1-(3-formyloxypropyl)pyridin-1-ium-2-yl]methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl]amino]methyl]pyridin-1-ium-1-yl]butanoic acid?

4-[2-[[[14-acetyl-17-[[1-(3-formyloxypropyl)pyridin-1-ium-2-yl]methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl]amino]methyl]pyridin-1-ium-1-yl]butanoic acid has a molecular weight of 868.94 g/mol, XLogP of 4.91, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[[14-acetyl-17-[[1-(3-formyloxypropyl)pyridin-1-ium-2-yl]methylamino]-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl]amino]methyl]pyridin-1-ium-1-yl]butanoic acid is sourced from PubChem (CID 156682846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).