[(12Z,15Z)-28-(1,3-dihydroxyhexadecan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (Z)-heptadec-9-enoate

C61H115NO5 — CID 138196133

About [(12Z,15Z)-28-(1,3-dihydroxyhexadecan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (Z)-heptadec-9-enoate

[(12Z,15Z)-28-(1,3-dihydroxyhexadecan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (Z)-heptadec-9-enoate (PubChem CID 138196133) has the molecular formula C61H115NO5 and a molecular weight of 942.59 g/mol. Its IUPAC name is [(12Z,15Z)-28-(1,3-dihydroxyhexadecan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (Z)-heptadec-9-enoate.

Molecular Properties

• Compound Name: [(12Z,15Z)-28-(1,3-dihydroxyhexadecan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (Z)-heptadec-9-enoate
• PubChem CID: 138196133
• Molecular Formula: C61H115NO5
• Molecular Weight: 942.59 g/mol
• Exact Mass: 941.88
• IUPAC Name: [(12Z,15Z)-28-(1,3-dihydroxyhexadecan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (Z)-heptadec-9-enoate
• SMILES: CCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCC
• InChI: InChI=1S/C61H115NO5/c1-3-5-7-9-11-13-15-16-31-35-39-43-47-51-55-61(66)67-56-52-48-44-40-36-32-29-27-25-23-21-19-17-18-20-22-24-26-28-30-34-38-42-46-50-54-60(65)62-58(57-63)59(64)53-49-45-41-37-33-14-12-10-8-6-4-2/h15-16,18-21,58-59,63-64H,3-14,17,22-57H2,1-2H3,(H,62,65)/b16-15-,20-18-,21-19-
• InChIKey: KPGNRZKCTSGRIB-JQUORFLJSA-N
• XLogP: 18.41
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 55
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.59
LogP ≤ 5	18.41
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)-28-(1,3-dihydroxyhexadecan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (Z)-heptadec-9-enoate?

The IUPAC name of [(12Z,15Z)-28-(1,3-dihydroxyhexadecan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (Z)-heptadec-9-enoate (CID 138196133) is [(12Z,15Z)-28-(1,3-dihydroxyhexadecan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (Z)-heptadec-9-enoate.

What is the SMILES notation for [(12Z,15Z)-28-(1,3-dihydroxyhexadecan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (Z)-heptadec-9-enoate?

The canonical SMILES for [(12Z,15Z)-28-(1,3-dihydroxyhexadecan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (Z)-heptadec-9-enoate is CCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCC.

What is the InChIKey of [(12Z,15Z)-28-(1,3-dihydroxyhexadecan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (Z)-heptadec-9-enoate?

The InChIKey is KPGNRZKCTSGRIB-JQUORFLJSA-N. The full InChI is InChI=1S/C61H115NO5/c1-3-5-7-9-11-13-15-16-31-35-39-43-47-51-55-61(66)67-56-52-48-44-40-36-32-29-27-25-23-21-19-17-18-20-22-24-26-28-30-34-38-42-46-50-54-60(65)62-58(57-63)59(64)53-49-45-41-37-33-14-12-10-8-6-4-2/h15-16,18-21,58-59,63-64H,3-14,17,22-57H2,1-2H3,(H,62,65)/b16-15-,20-18-,21-19-.

What are the key properties of [(12Z,15Z)-28-(1,3-dihydroxyhexadecan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (Z)-heptadec-9-enoate?

[(12Z,15Z)-28-(1,3-dihydroxyhexadecan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (Z)-heptadec-9-enoate has a molecular weight of 942.59 g/mol, XLogP of 18.41, 55 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(12Z,15Z)-28-(1,3-dihydroxyhexadecan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (Z)-heptadec-9-enoate is sourced from PubChem (CID 138196133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).