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

C47H72N10O13 — CID 165359810

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

(2S,5R,11R,19S)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid (PubChem CID 165359810) has the molecular formula C47H72N10O13 and a molecular weight of 985.15 g/mol. Its IUPAC name is (2S,5R,11R,19S)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,11R,19S)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• PubChem CID: 165359810
• Molecular Formula: C47H72N10O13
• Molecular Weight: 985.15 g/mol
• Exact Mass: 984.53
• IUPAC Name: (2S,5R,11R,19S)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• SMILES: CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/C1NC(=O)C(CCCN=C(N)N)NC(=O)C[C@H](C(=O)O)NC(=O)C(CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)CCC(C(=O)O)NC(=O)[C@H]1C
• InChI: InChI=1S/C47H72N10O13/c1-25(2)20-34-43(64)57-35(46(68)69)23-39(60)52-32(14-11-19-50-47(48)49)42(63)54-31(16-15-26(3)21-27(4)37(70-7)22-30-12-9-8-10-13-30)28(5)40(61)55-33(45(66)67)17-18-38(59)53-36(24-58)44(65)51-29(6)41(62)56-34/h8-10,12-13,15-16,21,25,27-29,31-37,58H,11,14,17-20,22-24H2,1-7H3,(H,51,65)(H,52,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H,66,67)(H,68,69)(H4,48,49,50)/b16-15+,26-21+/t27-,28-,29+,31?,32?,33?,34?,35+,36-,37-/m0/s1
• InChIKey: YWSITNAXFNIQML-NWSAHHOZSA-N
• XLogP: -1.12
• TPSA: 372.16 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.15
LogP ≤ 5	-1.12
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,11R,19S)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

The IUPAC name of (2S,5R,11R,19S)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid (CID 165359810) is (2S,5R,11R,19S)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-8-(2-methylpropyl)-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 (2S,5R,11R,19S)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

The canonical SMILES for (2S,5R,11R,19S)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid is CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/C1NC(=O)C(CCCN=C(N)N)NC(=O)C[C@H](C(=O)O)NC(=O)C(CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)CCC(C(=O)O)NC(=O)[C@H]1C.

What is the InChIKey of (2S,5R,11R,19S)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

The InChIKey is YWSITNAXFNIQML-NWSAHHOZSA-N. The full InChI is InChI=1S/C47H72N10O13/c1-25(2)20-34-43(64)57-35(46(68)69)23-39(60)52-32(14-11-19-50-47(48)49)42(63)54-31(16-15-26(3)21-27(4)37(70-7)22-30-12-9-8-10-13-30)28(5)40(61)55-33(45(66)67)17-18-38(59)53-36(24-58)44(65)51-29(6)41(62)56-34/h8-10,12-13,15-16,21,25,27-29,31-37,58H,11,14,17-20,22-24H2,1-7H3,(H,51,65)(H,52,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H,66,67)(H,68,69)(H4,48,49,50)/b16-15+,26-21+/t27-,28-,29+,31?,32?,33?,34?,35+,36-,37-/m0/s1.

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

(2S,5R,11R,19S)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-8-(2-methylpropyl)-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 985.15 g/mol, XLogP of -1.12, 16 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,11R,19S)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-8-(2-methylpropyl)-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 165359810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).