(5S,8S,11S,12R,15R,18R,19R,22S)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

C49H75N13O12 — CID 162914992

About (5S,8S,11S,12R,15R,18R,19R,22S)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

(5S,8S,11S,12R,15R,18R,19R,22S)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid (PubChem CID 162914992) has the molecular formula C49H75N13O12 and a molecular weight of 1038.22 g/mol. Its IUPAC name is (5S,8S,11S,12R,15R,18R,19R,22S)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid.

Molecular Properties

• Compound Name: (5S,8S,11S,12R,15R,18R,19R,22S)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• PubChem CID: 162914992
• Molecular Formula: C49H75N13O12
• Molecular Weight: 1038.22 g/mol
• Exact Mass: 1037.57
• IUPAC Name: (5S,8S,11S,12R,15R,18R,19R,22S)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• SMILES: C=C1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)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=CC(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/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/t27-,28+,29+,30-,33+,34+,35-,36-,37+,39-/m0/s1
• InChIKey: JIGDOBKZMULDHS-HBWYSGECSA-N
• XLogP: -1.37
• TPSA: 407.54 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.22
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

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 (5S,8S,11S,12R,15R,18R,19R,22S)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

The IUPAC name of (5S,8S,11S,12R,15R,18R,19R,22S)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid (CID 162914992) is (5S,8S,11S,12R,15R,18R,19R,22S)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid.

What is the SMILES notation for (5S,8S,11S,12R,15R,18R,19R,22S)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

The canonical SMILES for (5S,8S,11S,12R,15R,18R,19R,22S)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid is C=C1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)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=CC(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 (5S,8S,11S,12R,15R,18R,19R,22S)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

The InChIKey is JIGDOBKZMULDHS-HBWYSGECSA-N. The full InChI is InChI=1S/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/t27-,28+,29+,30-,33+,34+,35-,36-,37+,39-/m0/s1.

What are the key properties of (5S,8S,11S,12R,15R,18R,19R,22S)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

(5S,8S,11S,12R,15R,18R,19R,22S)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid has a molecular weight of 1038.22 g/mol, XLogP of -1.37, 17 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S,11S,12R,15R,18R,19R,22S)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid is sourced from PubChem (CID 162914992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).