[(12Z,15Z)-34-(1,3-dihydroxyicosan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (9Z,12Z)-heptadeca-9,12-dienoate

C71H133NO5 — CID 138200720

About [(12Z,15Z)-34-(1,3-dihydroxyicosan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (9Z,12Z)-heptadeca-9,12-dienoate

[(12Z,15Z)-34-(1,3-dihydroxyicosan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (9Z,12Z)-heptadeca-9,12-dienoate (PubChem CID 138200720) has the molecular formula C71H133NO5 and a molecular weight of 1080.85 g/mol. Its IUPAC name is [(12Z,15Z)-34-(1,3-dihydroxyicosan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (9Z,12Z)-heptadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(12Z,15Z)-34-(1,3-dihydroxyicosan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (9Z,12Z)-heptadeca-9,12-dienoate
• PubChem CID: 138200720
• Molecular Formula: C71H133NO5
• Molecular Weight: 1080.85 g/mol
• Exact Mass: 1080.02
• IUPAC Name: [(12Z,15Z)-34-(1,3-dihydroxyicosan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (9Z,12Z)-heptadeca-9,12-dienoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C71H133NO5/c1-3-5-7-9-11-13-15-17-36-39-43-47-51-55-59-63-69(74)68(67-73)72-70(75)64-60-56-52-48-44-40-37-34-32-30-28-26-24-22-20-19-21-23-25-27-29-31-33-35-38-42-46-50-54-58-62-66-77-71(76)65-61-57-53-49-45-41-18-16-14-12-10-8-6-4-2/h10,12,16,18,21,23,27,29,68-69,73-74H,3-9,11,13-15,17,19-20,22,24-26,28,30-67H2,1-2H3,(H,72,75)/b12-10-,18-16-,23-21-,29-27-
• InChIKey: LDRZFBFSFGUHQX-ZTKVPLPXSA-N
• XLogP: 22.09
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 64
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.85
LogP ≤ 5	22.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(12Z,15Z)-34-(1,3-dihydroxyicosan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The IUPAC name of [(12Z,15Z)-34-(1,3-dihydroxyicosan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (9Z,12Z)-heptadeca-9,12-dienoate (CID 138200720) is [(12Z,15Z)-34-(1,3-dihydroxyicosan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (9Z,12Z)-heptadeca-9,12-dienoate.

What is the SMILES notation for [(12Z,15Z)-34-(1,3-dihydroxyicosan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The canonical SMILES for [(12Z,15Z)-34-(1,3-dihydroxyicosan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (9Z,12Z)-heptadeca-9,12-dienoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(12Z,15Z)-34-(1,3-dihydroxyicosan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The InChIKey is LDRZFBFSFGUHQX-ZTKVPLPXSA-N. The full InChI is InChI=1S/C71H133NO5/c1-3-5-7-9-11-13-15-17-36-39-43-47-51-55-59-63-69(74)68(67-73)72-70(75)64-60-56-52-48-44-40-37-34-32-30-28-26-24-22-20-19-21-23-25-27-29-31-33-35-38-42-46-50-54-58-62-66-77-71(76)65-61-57-53-49-45-41-18-16-14-12-10-8-6-4-2/h10,12,16,18,21,23,27,29,68-69,73-74H,3-9,11,13-15,17,19-20,22,24-26,28,30-67H2,1-2H3,(H,72,75)/b12-10-,18-16-,23-21-,29-27-.

What are the key properties of [(12Z,15Z)-34-(1,3-dihydroxyicosan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (9Z,12Z)-heptadeca-9,12-dienoate?

[(12Z,15Z)-34-(1,3-dihydroxyicosan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (9Z,12Z)-heptadeca-9,12-dienoate has a molecular weight of 1080.85 g/mol, XLogP of 22.09, 64 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(12Z,15Z)-34-(1,3-dihydroxyicosan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (9Z,12Z)-heptadeca-9,12-dienoate is sourced from PubChem (CID 138200720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).