[(Z)-25-(1,3-dihydroxyoctadecan-2-ylamino)-25-oxopentacos-14-enyl] (9Z,12Z)-heptadeca-9,12-dienoate

C60H113NO5 — CID 138313297

About [(Z)-25-(1,3-dihydroxyoctadecan-2-ylamino)-25-oxopentacos-14-enyl] (9Z,12Z)-heptadeca-9,12-dienoate

[(Z)-25-(1,3-dihydroxyoctadecan-2-ylamino)-25-oxopentacos-14-enyl] (9Z,12Z)-heptadeca-9,12-dienoate (PubChem CID 138313297) has the molecular formula C60H113NO5 and a molecular weight of 928.57 g/mol. Its IUPAC name is [(Z)-25-(1,3-dihydroxyoctadecan-2-ylamino)-25-oxopentacos-14-enyl] (9Z,12Z)-heptadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(Z)-25-(1,3-dihydroxyoctadecan-2-ylamino)-25-oxopentacos-14-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
• PubChem CID: 138313297
• Molecular Formula: C60H113NO5
• Molecular Weight: 928.57 g/mol
• Exact Mass: 927.86
• IUPAC Name: [(Z)-25-(1,3-dihydroxyoctadecan-2-ylamino)-25-oxopentacos-14-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H113NO5/c1-3-5-7-9-11-13-15-17-30-34-38-42-46-50-54-60(65)66-55-51-47-43-39-35-31-27-25-23-21-19-18-20-22-24-26-29-33-37-41-45-49-53-59(64)61-57(56-62)58(63)52-48-44-40-36-32-28-16-14-12-10-8-6-4-2/h9,11,15,17,20,22,57-58,62-63H,3-8,10,12-14,16,18-19,21,23-56H2,1-2H3,(H,61,64)/b11-9-,17-15-,22-20-
• InChIKey: ZIPHHDMNRXMHNT-ZROGXAKRSA-N
• XLogP: 18.02
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 54
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.57
LogP ≤ 5	18.02
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 [(Z)-25-(1,3-dihydroxyoctadecan-2-ylamino)-25-oxopentacos-14-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The IUPAC name of [(Z)-25-(1,3-dihydroxyoctadecan-2-ylamino)-25-oxopentacos-14-enyl] (9Z,12Z)-heptadeca-9,12-dienoate (CID 138313297) is [(Z)-25-(1,3-dihydroxyoctadecan-2-ylamino)-25-oxopentacos-14-enyl] (9Z,12Z)-heptadeca-9,12-dienoate.

What is the SMILES notation for [(Z)-25-(1,3-dihydroxyoctadecan-2-ylamino)-25-oxopentacos-14-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The canonical SMILES for [(Z)-25-(1,3-dihydroxyoctadecan-2-ylamino)-25-oxopentacos-14-enyl] (9Z,12Z)-heptadeca-9,12-dienoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(Z)-25-(1,3-dihydroxyoctadecan-2-ylamino)-25-oxopentacos-14-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The InChIKey is ZIPHHDMNRXMHNT-ZROGXAKRSA-N. The full InChI is InChI=1S/C60H113NO5/c1-3-5-7-9-11-13-15-17-30-34-38-42-46-50-54-60(65)66-55-51-47-43-39-35-31-27-25-23-21-19-18-20-22-24-26-29-33-37-41-45-49-53-59(64)61-57(56-62)58(63)52-48-44-40-36-32-28-16-14-12-10-8-6-4-2/h9,11,15,17,20,22,57-58,62-63H,3-8,10,12-14,16,18-19,21,23-56H2,1-2H3,(H,61,64)/b11-9-,17-15-,22-20-.

What are the key properties of [(Z)-25-(1,3-dihydroxyoctadecan-2-ylamino)-25-oxopentacos-14-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

[(Z)-25-(1,3-dihydroxyoctadecan-2-ylamino)-25-oxopentacos-14-enyl] (9Z,12Z)-heptadeca-9,12-dienoate has a molecular weight of 928.57 g/mol, XLogP of 18.02, 54 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-25-(1,3-dihydroxyoctadecan-2-ylamino)-25-oxopentacos-14-enyl] (9Z,12Z)-heptadeca-9,12-dienoate is sourced from PubChem (CID 138313297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).