(5R,6S,9S,12S,13S,16R)-2-ethyl-16-formyl-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5-carboxylic acid

C40H58N5O9- — CID 16741002

About (5R,6S,9S,12S,13S,16R)-2-ethyl-16-formyl-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5-carboxylic acid

(5R,6S,9S,12S,13S,16R)-2-ethyl-16-formyl-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5-carboxylic acid (PubChem CID 16741002) has the molecular formula C40H58N5O9- and a molecular weight of 752.93 g/mol. Its IUPAC name is (5R,6S,9S,12S,13S,16R)-2-ethyl-16-formyl-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S,9S,12S,13S,16R)-2-ethyl-16-formyl-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5-carboxylic acid
• PubChem CID: 16741002
• Molecular Formula: C40H58N5O9-
• Molecular Weight: 752.93 g/mol
• Exact Mass: 752.42
• IUPAC Name: (5R,6S,9S,12S,13S,16R)-2-ethyl-16-formyl-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5-carboxylic acid
• SMILES: C[CH-]C1C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C=O)CCC(=O)N1C
• InChI: InChI=1S/C40H58N5O9/c1-10-31-38(50)44-35(40(52)53)27(7)37(49)43-34(23(2)3)39(51)42-30(26(6)36(48)41-29(22-46)17-19-33(47)45(31)8)18-16-24(4)20-25(5)32(54-9)21-28-14-12-11-13-15-28/h10-16,18,20,22-23,25-27,29-32,34-35H,17,19,21H2,1-9H3,(H,41,48)(H,42,51)(H,43,49)(H,44,50)(H,52,53)/q-1/b18-16+,24-20+/t25-,26-,27-,29+,30-,31?,32-,34-,35+/m0/s1
• InChIKey: LGJIHIOJZXDMBM-VVCGUFSMSA-N
• XLogP: 2.38
• TPSA: 200.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.93
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S,9S,12S,13S,16R)-2-ethyl-16-formyl-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5-carboxylic acid?

The IUPAC name of (5R,6S,9S,12S,13S,16R)-2-ethyl-16-formyl-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5-carboxylic acid (CID 16741002) is (5R,6S,9S,12S,13S,16R)-2-ethyl-16-formyl-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5-carboxylic acid.

What is the SMILES notation for (5R,6S,9S,12S,13S,16R)-2-ethyl-16-formyl-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5-carboxylic acid?

The canonical SMILES for (5R,6S,9S,12S,13S,16R)-2-ethyl-16-formyl-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5-carboxylic acid is C[CH-]C1C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C=O)CCC(=O)N1C.

What is the InChIKey of (5R,6S,9S,12S,13S,16R)-2-ethyl-16-formyl-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5-carboxylic acid?

The InChIKey is LGJIHIOJZXDMBM-VVCGUFSMSA-N. The full InChI is InChI=1S/C40H58N5O9/c1-10-31-38(50)44-35(40(52)53)27(7)37(49)43-34(23(2)3)39(51)42-30(26(6)36(48)41-29(22-46)17-19-33(47)45(31)8)18-16-24(4)20-25(5)32(54-9)21-28-14-12-11-13-15-28/h10-16,18,20,22-23,25-27,29-32,34-35H,17,19,21H2,1-9H3,(H,41,48)(H,42,51)(H,43,49)(H,44,50)(H,52,53)/q-1/b18-16+,24-20+/t25-,26-,27-,29+,30-,31?,32-,34-,35+/m0/s1.

What are the key properties of (5R,6S,9S,12S,13S,16R)-2-ethyl-16-formyl-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5-carboxylic acid?

(5R,6S,9S,12S,13S,16R)-2-ethyl-16-formyl-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5-carboxylic acid has a molecular weight of 752.93 g/mol, XLogP of 2.38, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,9S,12S,13S,16R)-2-ethyl-16-formyl-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5-carboxylic acid is sourced from PubChem (CID 16741002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).