2-[[14-acetyl-9-[(1-carboxy-2-formyloxyethyl)amino]-17-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),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]butanedioic acid

C38H33NO15 — CID 157445345

About 2-[[14-acetyl-9-[(1-carboxy-2-formyloxyethyl)amino]-17-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),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]butanedioic acid

2-[[14-acetyl-9-[(1-carboxy-2-formyloxyethyl)amino]-17-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),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]butanedioic acid (PubChem CID 157445345) has the molecular formula C38H33NO15 and a molecular weight of 743.67 g/mol. Its IUPAC name is 2-[[14-acetyl-9-[(1-carboxy-2-formyloxyethyl)amino]-17-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),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[14-acetyl-9-[(1-carboxy-2-formyloxyethyl)amino]-17-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),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]butanedioic acid
• PubChem CID: 157445345
• Molecular Formula: C38H33NO15
• Molecular Weight: 743.67 g/mol
• Exact Mass: 743.19
• IUPAC Name: 2-[[14-acetyl-9-[(1-carboxy-2-formyloxyethyl)amino]-17-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),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]butanedioic acid
• SMILES: COc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(NC(COC=O)C(=O)O)c(CC(CC(=O)O)C(=O)O)c6c(c(c1C(C(C)=O)C(C)=C6)c23)c54
• InChI: InChI=1S/C38H33NO15/c1-13-4-18-19(5-15(37(49)50)8-23(46)47)34(39-20(38(51)52)11-54-12-42)28-21(44)6-16(9-40)25-26-17(10-41)7-22(45)29-31(26)32(27(18)30(25)28)33(24(13)14(2)43)36(53-3)35(29)48/h4,6-7,12,15,20,24,39-41,48H,5,8-11H2,1-3H3,(H,46,47)(H,49,50)(H,51,52)
• InChIKey: UZBBPUGSUAAJAV-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 271.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.67
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 2-[[14-acetyl-9-[(1-carboxy-2-formyloxyethyl)amino]-17-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),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]butanedioic acid?

The IUPAC name of 2-[[14-acetyl-9-[(1-carboxy-2-formyloxyethyl)amino]-17-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),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]butanedioic acid (CID 157445345) is 2-[[14-acetyl-9-[(1-carboxy-2-formyloxyethyl)amino]-17-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),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]butanedioic acid.

What is the SMILES notation for 2-[[14-acetyl-9-[(1-carboxy-2-formyloxyethyl)amino]-17-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),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]butanedioic acid?

The canonical SMILES for 2-[[14-acetyl-9-[(1-carboxy-2-formyloxyethyl)amino]-17-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),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]butanedioic acid is COc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(NC(COC=O)C(=O)O)c(CC(CC(=O)O)C(=O)O)c6c(c(c1C(C(C)=O)C(C)=C6)c23)c54.

What is the InChIKey of 2-[[14-acetyl-9-[(1-carboxy-2-formyloxyethyl)amino]-17-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),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]butanedioic acid?

The InChIKey is UZBBPUGSUAAJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33NO15/c1-13-4-18-19(5-15(37(49)50)8-23(46)47)34(39-20(38(51)52)11-54-12-42)28-21(44)6-16(9-40)25-26-17(10-41)7-22(45)29-31(26)32(27(18)30(25)28)33(24(13)14(2)43)36(53-3)35(29)48/h4,6-7,12,15,20,24,39-41,48H,5,8-11H2,1-3H3,(H,46,47)(H,49,50)(H,51,52).

What are the key properties of 2-[[14-acetyl-9-[(1-carboxy-2-formyloxyethyl)amino]-17-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),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]butanedioic acid?

2-[[14-acetyl-9-[(1-carboxy-2-formyloxyethyl)amino]-17-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),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]butanedioic acid has a molecular weight of 743.67 g/mol, XLogP of 2.44, 15 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[14-acetyl-9-[(1-carboxy-2-formyloxyethyl)amino]-17-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),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]butanedioic acid is sourced from PubChem (CID 157445345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).