14-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(methylamino)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-14-hydroxytetradecanoic acid

C80H143N7O26 — CID 147264869

About 14-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(methylamino)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-14-hydroxytetradecanoic acid

14-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(methylamino)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-14-hydroxytetradecanoic acid (PubChem CID 147264869) has the molecular formula C80H143N7O26 and a molecular weight of 1619.05 g/mol. Its IUPAC name is 14-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(methylamino)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-14-hydroxytetradecanoic acid.

Molecular Properties

• Compound Name: 14-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(methylamino)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-14-hydroxytetradecanoic acid
• PubChem CID: 147264869
• Molecular Formula: C80H143N7O26
• Molecular Weight: 1619.05 g/mol
• Exact Mass: 1618.01
• IUPAC Name: 14-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(methylamino)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-14-hydroxytetradecanoic acid
• SMILES: CN[C@@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)CC[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(C)=O
• InChI: InChI=1S/C80H143N7O26/c1-63(88)64(29-23-25-43-82-74(95)61-113-58-54-109-50-46-85-76(97)62-112-57-51-106-47-27-30-65(89)38-39-68(79(102)103)86-72(93)33-19-15-11-7-3-5-9-13-17-21-35-77(98)99)37-41-70(91)67(81-2)32-24-26-44-83-75(96)60-111-56-52-107-48-28-31-66(90)59-110-55-53-108-49-45-84-71(92)42-40-69(80(104)105)87-73(94)34-20-16-12-8-4-6-10-14-18-22-36-78(100)101/h64,67-69,73,81,87,94H,3-62H2,1-2H3,(H,82,95)(H,83,96)(H,84,92)(H,85,97)(H,86,93)(H,98,99)(H,100,101)(H,102,103)(H,104,105)/t64-,67+,68+,69+,73?/m1/s1
• InChIKey: CPGZLRKLJMKIJV-PODRQANDSA-N
• XLogP: 6.79
• TPSA: 481.11 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 87
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1619.05
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(methylamino)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-14-hydroxytetradecanoic acid?

The IUPAC name of 14-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(methylamino)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-14-hydroxytetradecanoic acid (CID 147264869) is 14-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(methylamino)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-14-hydroxytetradecanoic acid.

What is the SMILES notation for 14-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(methylamino)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-14-hydroxytetradecanoic acid?

The canonical SMILES for 14-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(methylamino)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-14-hydroxytetradecanoic acid is CN[C@@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)CC[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(C)=O.

What is the InChIKey of 14-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(methylamino)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-14-hydroxytetradecanoic acid?

The InChIKey is CPGZLRKLJMKIJV-PODRQANDSA-N. The full InChI is InChI=1S/C80H143N7O26/c1-63(88)64(29-23-25-43-82-74(95)61-113-58-54-109-50-46-85-76(97)62-112-57-51-106-47-27-30-65(89)38-39-68(79(102)103)86-72(93)33-19-15-11-7-3-5-9-13-17-21-35-77(98)99)37-41-70(91)67(81-2)32-24-26-44-83-75(96)60-111-56-52-107-48-28-31-66(90)59-110-55-53-108-49-45-84-71(92)42-40-69(80(104)105)87-73(94)34-20-16-12-8-4-6-10-14-18-22-36-78(100)101/h64,67-69,73,81,87,94H,3-62H2,1-2H3,(H,82,95)(H,83,96)(H,84,92)(H,85,97)(H,86,93)(H,98,99)(H,100,101)(H,102,103)(H,104,105)/t64-,67+,68+,69+,73?/m1/s1.

What are the key properties of 14-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(methylamino)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-14-hydroxytetradecanoic acid?

14-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(methylamino)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-14-hydroxytetradecanoic acid has a molecular weight of 1619.05 g/mol, XLogP of 6.79, 87 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(methylamino)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-14-hydroxytetradecanoic acid is sourced from PubChem (CID 147264869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).