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

C68H129NO5 — CID 138261937

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

[(12Z,15Z)-34-(1,3-dihydroxynonadecan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (Z)-pentadec-9-enoate (PubChem CID 138261937) has the molecular formula C68H129NO5 and a molecular weight of 1040.78 g/mol. Its IUPAC name is [(12Z,15Z)-34-(1,3-dihydroxynonadecan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (Z)-pentadec-9-enoate.

Molecular Properties

• Compound Name: [(12Z,15Z)-34-(1,3-dihydroxynonadecan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (Z)-pentadec-9-enoate
• PubChem CID: 138261937
• Molecular Formula: C68H129NO5
• Molecular Weight: 1040.78 g/mol
• Exact Mass: 1039.99
• IUPAC Name: [(12Z,15Z)-34-(1,3-dihydroxynonadecan-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)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H129NO5/c1-3-5-7-9-11-13-15-17-37-40-44-48-52-56-60-66(71)65(64-70)69-67(72)61-57-53-49-45-41-38-35-33-31-29-27-25-23-21-19-18-20-22-24-26-28-30-32-34-36-39-43-47-51-55-59-63-74-68(73)62-58-54-50-46-42-16-14-12-10-8-6-4-2/h12,14,20,22,26,28,65-66,70-71H,3-11,13,15-19,21,23-25,27,29-64H2,1-2H3,(H,69,72)/b14-12-,22-20-,28-26-
• InChIKey: SLFQUMFFPBANGA-TUIFFQSSSA-N
• XLogP: 21.14
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 62
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1040.78
LogP ≤ 5	21.14
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-dihydroxynonadecan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (Z)-pentadec-9-enoate?

The IUPAC name of [(12Z,15Z)-34-(1,3-dihydroxynonadecan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (Z)-pentadec-9-enoate (CID 138261937) is [(12Z,15Z)-34-(1,3-dihydroxynonadecan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (Z)-pentadec-9-enoate.

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

The canonical SMILES for [(12Z,15Z)-34-(1,3-dihydroxynonadecan-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)CCCCCCCCCCCCCCCC.

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

The InChIKey is SLFQUMFFPBANGA-TUIFFQSSSA-N. The full InChI is InChI=1S/C68H129NO5/c1-3-5-7-9-11-13-15-17-37-40-44-48-52-56-60-66(71)65(64-70)69-67(72)61-57-53-49-45-41-38-35-33-31-29-27-25-23-21-19-18-20-22-24-26-28-30-32-34-36-39-43-47-51-55-59-63-74-68(73)62-58-54-50-46-42-16-14-12-10-8-6-4-2/h12,14,20,22,26,28,65-66,70-71H,3-11,13,15-19,21,23-25,27,29-64H2,1-2H3,(H,69,72)/b14-12-,22-20-,28-26-.

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

[(12Z,15Z)-34-(1,3-dihydroxynonadecan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (Z)-pentadec-9-enoate has a molecular weight of 1040.78 g/mol, XLogP of 21.14, 62 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-dihydroxynonadecan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (Z)-pentadec-9-enoate is sourced from PubChem (CID 138261937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).