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

C49H73N13O13 — CID 165359781

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

(2Z,5R,8S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis[3-(diaminomethylideneamino)propyl]-2-ethylidene-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid (PubChem CID 165359781) has the molecular formula C49H73N13O13 and a molecular weight of 1052.20 g/mol. Its IUPAC name is (2Z,5R,8S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis[3-(diaminomethylideneamino)propyl]-2-ethylidene-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid.

Molecular Properties

• Compound Name: (2Z,5R,8S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis[3-(diaminomethylideneamino)propyl]-2-ethylidene-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• PubChem CID: 165359781
• Molecular Formula: C49H73N13O13
• Molecular Weight: 1052.20 g/mol
• Exact Mass: 1051.55
• IUPAC Name: (2Z,5R,8S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis[3-(diaminomethylideneamino)propyl]-2-ethylidene-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• SMILES: C/C=C1\NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)C(/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC(C)=O)NC(=O)C(CCCN=C(N)N)NC(=O)CC(C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC1=O
• InChI: InChI=1S/C49H73N13O13/c1-7-32-43(68)56-29(5)42(67)60-35(16-12-22-55-49(52)53)45(70)62-37(47(73)74)25-40(65)58-34(15-11-21-54-48(50)51)44(69)59-33(28(4)41(66)61-36(46(71)72)19-20-39(64)57-32)18-17-26(2)23-27(3)38(75-30(6)63)24-31-13-9-8-10-14-31/h7-10,13-14,17-18,23,27-29,33-38H,11-12,15-16,19-22,24-25H2,1-6H3,(H,56,68)(H,57,64)(H,58,65)(H,59,69)(H,60,67)(H,61,66)(H,62,70)(H,71,72)(H,73,74)(H4,50,51,54)(H4,52,53,55)/b18-17+,26-23+,32-7-/t27-,28-,29+,33?,34?,35-,36+,37?,38-/m0/s1
• InChIKey: XHKHVZRIQATICZ-ZKWJBTHYSA-N
• XLogP: -1.66
• TPSA: 433.40 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.20
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of (2Z,5R,8S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis[3-(diaminomethylideneamino)propyl]-2-ethylidene-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid (CID 165359781) is (2Z,5R,8S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis[3-(diaminomethylideneamino)propyl]-2-ethylidene-5,19-dimethyl-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 (2Z,5R,8S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis[3-(diaminomethylideneamino)propyl]-2-ethylidene-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

The canonical SMILES for (2Z,5R,8S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis[3-(diaminomethylideneamino)propyl]-2-ethylidene-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid is C/C=C1\NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)C(/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC(C)=O)NC(=O)C(CCCN=C(N)N)NC(=O)CC(C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC1=O.

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

The InChIKey is XHKHVZRIQATICZ-ZKWJBTHYSA-N. The full InChI is InChI=1S/C49H73N13O13/c1-7-32-43(68)56-29(5)42(67)60-35(16-12-22-55-49(52)53)45(70)62-37(47(73)74)25-40(65)58-34(15-11-21-54-48(50)51)44(69)59-33(28(4)41(66)61-36(46(71)72)19-20-39(64)57-32)18-17-26(2)23-27(3)38(75-30(6)63)24-31-13-9-8-10-14-31/h7-10,13-14,17-18,23,27-29,33-38H,11-12,15-16,19-22,24-25H2,1-6H3,(H,56,68)(H,57,64)(H,58,65)(H,59,69)(H,60,67)(H,61,66)(H,62,70)(H,71,72)(H,73,74)(H4,50,51,54)(H4,52,53,55)/b18-17+,26-23+,32-7-/t27-,28-,29+,33?,34?,35-,36+,37?,38-/m0/s1.

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

(2Z,5R,8S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis[3-(diaminomethylideneamino)propyl]-2-ethylidene-5,19-dimethyl-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 1052.20 g/mol, XLogP of -1.66, 17 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5R,8S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis[3-(diaminomethylideneamino)propyl]-2-ethylidene-5,19-dimethyl-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 165359781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).