[(Z)-38-(1,3-dihydroxyheptadecan-2-ylamino)-38-oxooctatriacont-17-enyl] (9Z,12Z)-heptadeca-9,12-dienoate

C72H137NO5 — CID 138233982

About [(Z)-38-(1,3-dihydroxyheptadecan-2-ylamino)-38-oxooctatriacont-17-enyl] (9Z,12Z)-heptadeca-9,12-dienoate

[(Z)-38-(1,3-dihydroxyheptadecan-2-ylamino)-38-oxooctatriacont-17-enyl] (9Z,12Z)-heptadeca-9,12-dienoate (PubChem CID 138233982) has the molecular formula C72H137NO5 and a molecular weight of 1096.89 g/mol. Its IUPAC name is [(Z)-38-(1,3-dihydroxyheptadecan-2-ylamino)-38-oxooctatriacont-17-enyl] (9Z,12Z)-heptadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(Z)-38-(1,3-dihydroxyheptadecan-2-ylamino)-38-oxooctatriacont-17-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
• PubChem CID: 138233982
• Molecular Formula: C72H137NO5
• Molecular Weight: 1096.89 g/mol
• Exact Mass: 1096.05
• IUPAC Name: [(Z)-38-(1,3-dihydroxyheptadecan-2-ylamino)-38-oxooctatriacont-17-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C72H137NO5/c1-3-5-7-9-11-13-15-17-42-46-50-54-58-62-66-72(77)78-67-63-59-55-51-47-43-40-38-36-34-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-33-35-37-39-41-45-49-53-57-61-65-71(76)73-69(68-74)70(75)64-60-56-52-48-44-16-14-12-10-8-6-4-2/h9,11,15,17,20,22,69-70,74-75H,3-8,10,12-14,16,18-19,21,23-68H2,1-2H3,(H,73,76)/b11-9-,17-15-,22-20-
• InChIKey: PDFVORHQSYXJOB-ZROGXAKRSA-N
• XLogP: 22.70
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 66
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1096.89
LogP ≤ 5	22.70
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)-38-(1,3-dihydroxyheptadecan-2-ylamino)-38-oxooctatriacont-17-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The IUPAC name of [(Z)-38-(1,3-dihydroxyheptadecan-2-ylamino)-38-oxooctatriacont-17-enyl] (9Z,12Z)-heptadeca-9,12-dienoate (CID 138233982) is [(Z)-38-(1,3-dihydroxyheptadecan-2-ylamino)-38-oxooctatriacont-17-enyl] (9Z,12Z)-heptadeca-9,12-dienoate.

What is the SMILES notation for [(Z)-38-(1,3-dihydroxyheptadecan-2-ylamino)-38-oxooctatriacont-17-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The canonical SMILES for [(Z)-38-(1,3-dihydroxyheptadecan-2-ylamino)-38-oxooctatriacont-17-enyl] (9Z,12Z)-heptadeca-9,12-dienoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCC.

What is the InChIKey of [(Z)-38-(1,3-dihydroxyheptadecan-2-ylamino)-38-oxooctatriacont-17-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The InChIKey is PDFVORHQSYXJOB-ZROGXAKRSA-N. The full InChI is InChI=1S/C72H137NO5/c1-3-5-7-9-11-13-15-17-42-46-50-54-58-62-66-72(77)78-67-63-59-55-51-47-43-40-38-36-34-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-33-35-37-39-41-45-49-53-57-61-65-71(76)73-69(68-74)70(75)64-60-56-52-48-44-16-14-12-10-8-6-4-2/h9,11,15,17,20,22,69-70,74-75H,3-8,10,12-14,16,18-19,21,23-68H2,1-2H3,(H,73,76)/b11-9-,17-15-,22-20-.

What are the key properties of [(Z)-38-(1,3-dihydroxyheptadecan-2-ylamino)-38-oxooctatriacont-17-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

[(Z)-38-(1,3-dihydroxyheptadecan-2-ylamino)-38-oxooctatriacont-17-enyl] (9Z,12Z)-heptadeca-9,12-dienoate has a molecular weight of 1096.89 g/mol, XLogP of 22.70, 66 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-38-(1,3-dihydroxyheptadecan-2-ylamino)-38-oxooctatriacont-17-enyl] (9Z,12Z)-heptadeca-9,12-dienoate is sourced from PubChem (CID 138233982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).