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

C51H78N10O12 — CID 155802460

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

(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-5-methyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid (PubChem CID 155802460) has the molecular formula C51H78N10O12 and a molecular weight of 1023.24 g/mol. Its IUPAC name is (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-5-methyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-5,8-bis(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: (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-5-methyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• PubChem CID: 155802460
• Molecular Formula: C51H78N10O12
• Molecular Weight: 1023.24 g/mol
• Exact Mass: 1022.58
• IUPAC Name: (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-5-methyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-5,8-bis(2-methylpropyl)-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](CC(C)C)C(=O)N[C@@H](CC(C)C)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@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
• InChI: InChI=1S/C51H78N10O12/c1-28(2)25-38-47(67)59-39(26-29(3)4)48(68)60-42(50(71)72)32(7)44(64)56-36(21-16-24-54-51(52)53)46(66)55-35(20-15-14-17-30(5)40(73-10)27-34-18-12-11-13-19-34)31(6)43(63)57-37(49(69)70)22-23-41(62)61(9)33(8)45(65)58-38/h11-15,17-20,28-32,35-40,42H,8,16,21-27H2,1-7,9-10H3,(H,55,66)(H,56,64)(H,57,63)(H,58,65)(H,59,67)(H,60,68)(H,69,70)(H,71,72)(H4,52,53,54)/b17-14+,20-15+/t30-,31-,32-,35-,36-,37+,38+,39-,40-,42+/m0/s1
• InChIKey: ZUIGOPVLTVMXIU-UIZUBYECSA-N
• XLogP: 1.25
• TPSA: 343.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.24
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

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 (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-5-methyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-5,8-bis(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 (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-5-methyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid (CID 155802460) is (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-5-methyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-5,8-bis(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 (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-5-methyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-5,8-bis(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 (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-5-methyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-5,8-bis(2-methylpropyl)-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](CC(C)C)C(=O)N[C@@H](CC(C)C)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@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 (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-5-methyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-5,8-bis(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 ZUIGOPVLTVMXIU-UIZUBYECSA-N. The full InChI is InChI=1S/C51H78N10O12/c1-28(2)25-38-47(67)59-39(26-29(3)4)48(68)60-42(50(71)72)32(7)44(64)56-36(21-16-24-54-51(52)53)46(66)55-35(20-15-14-17-30(5)40(73-10)27-34-18-12-11-13-19-34)31(6)43(63)57-37(49(69)70)22-23-41(62)61(9)33(8)45(65)58-38/h11-15,17-20,28-32,35-40,42H,8,16,21-27H2,1-7,9-10H3,(H,55,66)(H,56,64)(H,57,63)(H,58,65)(H,59,67)(H,60,68)(H,69,70)(H,71,72)(H4,52,53,54)/b17-14+,20-15+/t30-,31-,32-,35-,36-,37+,38+,39-,40-,42+/m0/s1.

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

(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-5-methyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-5,8-bis(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 1023.24 g/mol, XLogP of 1.25, 17 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-5-methyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-5,8-bis(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 155802460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).