[(14Z,17Z)-38-(1,3-dihydroxytetracosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-hexadec-9-enoate

C78H149NO5 — CID 138283448

About [(14Z,17Z)-38-(1,3-dihydroxytetracosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-hexadec-9-enoate

[(14Z,17Z)-38-(1,3-dihydroxytetracosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-hexadec-9-enoate (PubChem CID 138283448) has the molecular formula C78H149NO5 and a molecular weight of 1181.05 g/mol. Its IUPAC name is [(14Z,17Z)-38-(1,3-dihydroxytetracosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-hexadec-9-enoate.

Molecular Properties

• Compound Name: [(14Z,17Z)-38-(1,3-dihydroxytetracosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-hexadec-9-enoate
• PubChem CID: 138283448
• Molecular Formula: C78H149NO5
• Molecular Weight: 1181.05 g/mol
• Exact Mass: 1180.14
• IUPAC Name: [(14Z,17Z)-38-(1,3-dihydroxytetracosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-hexadec-9-enoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C78H149NO5/c1-3-5-7-9-11-13-15-17-18-19-37-40-43-47-50-54-58-62-66-70-76(81)75(74-80)79-77(82)71-67-63-59-55-51-48-44-41-38-35-33-31-29-27-25-23-21-20-22-24-26-28-30-32-34-36-39-42-45-49-53-57-61-65-69-73-84-78(83)72-68-64-60-56-52-46-16-14-12-10-8-6-4-2/h14,16,22,24,28,30,75-76,80-81H,3-13,15,17-21,23,25-27,29,31-74H2,1-2H3,(H,79,82)/b16-14-,24-22-,30-28-
• InChIKey: VTSKLFMPSAYXGZ-QAFFGQNISA-N
• XLogP: 25.04
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 72
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1181.05
LogP ≤ 5	25.04
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 [(14Z,17Z)-38-(1,3-dihydroxytetracosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-hexadec-9-enoate?

The IUPAC name of [(14Z,17Z)-38-(1,3-dihydroxytetracosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-hexadec-9-enoate (CID 138283448) is [(14Z,17Z)-38-(1,3-dihydroxytetracosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-hexadec-9-enoate.

What is the SMILES notation for [(14Z,17Z)-38-(1,3-dihydroxytetracosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-hexadec-9-enoate?

The canonical SMILES for [(14Z,17Z)-38-(1,3-dihydroxytetracosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(14Z,17Z)-38-(1,3-dihydroxytetracosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-hexadec-9-enoate?

The InChIKey is VTSKLFMPSAYXGZ-QAFFGQNISA-N. The full InChI is InChI=1S/C78H149NO5/c1-3-5-7-9-11-13-15-17-18-19-37-40-43-47-50-54-58-62-66-70-76(81)75(74-80)79-77(82)71-67-63-59-55-51-48-44-41-38-35-33-31-29-27-25-23-21-20-22-24-26-28-30-32-34-36-39-42-45-49-53-57-61-65-69-73-84-78(83)72-68-64-60-56-52-46-16-14-12-10-8-6-4-2/h14,16,22,24,28,30,75-76,80-81H,3-13,15,17-21,23,25-27,29,31-74H2,1-2H3,(H,79,82)/b16-14-,24-22-,30-28-.

What are the key properties of [(14Z,17Z)-38-(1,3-dihydroxytetracosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-hexadec-9-enoate?

[(14Z,17Z)-38-(1,3-dihydroxytetracosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-hexadec-9-enoate has a molecular weight of 1181.05 g/mol, XLogP of 25.04, 72 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(14Z,17Z)-38-(1,3-dihydroxytetracosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-hexadec-9-enoate is sourced from PubChem (CID 138283448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).