[(12Z,15Z)-34-(1,3-dihydroxyheptadecan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (Z)-pentadec-9-enoate

C66H125NO5 — CID 138255669

About [(12Z,15Z)-34-(1,3-dihydroxyheptadecan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (Z)-pentadec-9-enoate

[(12Z,15Z)-34-(1,3-dihydroxyheptadecan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (Z)-pentadec-9-enoate (PubChem CID 138255669) has the molecular formula C66H125NO5 and a molecular weight of 1012.73 g/mol. Its IUPAC name is [(12Z,15Z)-34-(1,3-dihydroxyheptadecan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (Z)-pentadec-9-enoate.

Molecular Properties

• Compound Name: [(12Z,15Z)-34-(1,3-dihydroxyheptadecan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (Z)-pentadec-9-enoate
• PubChem CID: 138255669
• Molecular Formula: C66H125NO5
• Molecular Weight: 1012.73 g/mol
• Exact Mass: 1011.96
• IUPAC Name: [(12Z,15Z)-34-(1,3-dihydroxyheptadecan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (Z)-pentadec-9-enoate
• SMILES: CCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C66H125NO5/c1-3-5-7-9-11-13-15-38-42-46-50-54-58-64(69)63(62-68)67-65(70)59-55-51-47-43-39-36-34-32-30-28-26-24-22-20-18-17-19-21-23-25-27-29-31-33-35-37-41-45-49-53-57-61-72-66(71)60-56-52-48-44-40-16-14-12-10-8-6-4-2/h12,14,19,21,25,27,63-64,68-69H,3-11,13,15-18,20,22-24,26,28-62H2,1-2H3,(H,67,70)/b14-12-,21-19-,27-25-
• InChIKey: RSEFCELHJVKLQX-JXNHKLLASA-N
• XLogP: 20.36
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 60
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.73
LogP ≤ 5	20.36
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-dihydroxyheptadecan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (Z)-pentadec-9-enoate?

The IUPAC name of [(12Z,15Z)-34-(1,3-dihydroxyheptadecan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (Z)-pentadec-9-enoate (CID 138255669) is [(12Z,15Z)-34-(1,3-dihydroxyheptadecan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (Z)-pentadec-9-enoate.

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

The canonical SMILES for [(12Z,15Z)-34-(1,3-dihydroxyheptadecan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (Z)-pentadec-9-enoate is CCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCC.

What is the InChIKey of [(12Z,15Z)-34-(1,3-dihydroxyheptadecan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (Z)-pentadec-9-enoate?

The InChIKey is RSEFCELHJVKLQX-JXNHKLLASA-N. The full InChI is InChI=1S/C66H125NO5/c1-3-5-7-9-11-13-15-38-42-46-50-54-58-64(69)63(62-68)67-65(70)59-55-51-47-43-39-36-34-32-30-28-26-24-22-20-18-17-19-21-23-25-27-29-31-33-35-37-41-45-49-53-57-61-72-66(71)60-56-52-48-44-40-16-14-12-10-8-6-4-2/h12,14,19,21,25,27,63-64,68-69H,3-11,13,15-18,20,22-24,26,28-62H2,1-2H3,(H,67,70)/b14-12-,21-19-,27-25-.

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

[(12Z,15Z)-34-(1,3-dihydroxyheptadecan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (Z)-pentadec-9-enoate has a molecular weight of 1012.73 g/mol, XLogP of 20.36, 60 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-dihydroxyheptadecan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (Z)-pentadec-9-enoate is sourced from PubChem (CID 138255669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).