(2Z,5S,6R,9R,12R,13R,16S)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid

C41H60N8O10 — CID 125181301

About (2Z,5S,6R,9R,12R,13R,16S)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid

(2Z,5S,6R,9R,12R,13R,16S)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid (PubChem CID 125181301) has the molecular formula C41H60N8O10 and a molecular weight of 824.98 g/mol. Its IUPAC name is (2Z,5S,6R,9R,12R,13R,16S)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid.

Molecular Properties

• Compound Name: (2Z,5S,6R,9R,12R,13R,16S)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
• PubChem CID: 125181301
• Molecular Formula: C41H60N8O10
• Molecular Weight: 824.98 g/mol
• Exact Mass: 824.44
• IUPAC Name: (2Z,5S,6R,9R,12R,13R,16S)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
• SMILES: C/C=C1/C(=O)N[C@H](C(=O)O)[C@@H](C)C(=O)N[C@H](CCCN=C(N)N)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)O)CCC(=O)N1C
• InChI: InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m1/s1
• InChIKey: IXBQSRWSVIBXNC-RLYCYGFOSA-N
• XLogP: 0.97
• TPSA: 284.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.98
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2Z,5S,6R,9R,12R,13R,16S)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid (CID 125181301) is (2Z,5S,6R,9R,12R,13R,16S)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid.

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

The canonical SMILES for (2Z,5S,6R,9R,12R,13R,16S)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid is C/C=C1/C(=O)N[C@H](C(=O)O)[C@@H](C)C(=O)N[C@H](CCCN=C(N)N)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)O)CCC(=O)N1C.

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

The InChIKey is IXBQSRWSVIBXNC-RLYCYGFOSA-N. The full InChI is InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m1/s1.

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

(2Z,5S,6R,9R,12R,13R,16S)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid has a molecular weight of 824.98 g/mol, XLogP of 0.97, 13 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5S,6R,9R,12R,13R,16S)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid is sourced from PubChem (CID 125181301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).