[(Z)-40-(1,3-dihydroxyhexadecan-2-ylamino)-40-oxotetracont-19-enyl] (9Z,12Z)-heptadeca-9,12-dienoate

C73H139NO5 — CID 138184370

About [(Z)-40-(1,3-dihydroxyhexadecan-2-ylamino)-40-oxotetracont-19-enyl] (9Z,12Z)-heptadeca-9,12-dienoate

[(Z)-40-(1,3-dihydroxyhexadecan-2-ylamino)-40-oxotetracont-19-enyl] (9Z,12Z)-heptadeca-9,12-dienoate (PubChem CID 138184370) has the molecular formula C73H139NO5 and a molecular weight of 1110.92 g/mol. Its IUPAC name is [(Z)-40-(1,3-dihydroxyhexadecan-2-ylamino)-40-oxotetracont-19-enyl] (9Z,12Z)-heptadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(Z)-40-(1,3-dihydroxyhexadecan-2-ylamino)-40-oxotetracont-19-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
• PubChem CID: 138184370
• Molecular Formula: C73H139NO5
• Molecular Weight: 1110.92 g/mol
• Exact Mass: 1110.07
• IUPAC Name: [(Z)-40-(1,3-dihydroxyhexadecan-2-ylamino)-40-oxotetracont-19-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCC
• InChI: InChI=1S/C73H139NO5/c1-3-5-7-9-11-13-15-16-43-47-51-55-59-63-67-73(78)79-68-64-60-56-52-48-44-41-39-37-35-33-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-32-34-36-38-40-42-46-50-54-58-62-66-72(77)74-70(69-75)71(76)65-61-57-53-49-45-14-12-10-8-6-4-2/h9,11,15-17,19,70-71,75-76H,3-8,10,12-14,18,20-69H2,1-2H3,(H,74,77)/b11-9-,16-15-,19-17-
• InChIKey: JESORWCQNFMRLA-WZSJUHHXSA-N
• XLogP: 23.09
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 67
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1110.92
LogP ≤ 5	23.09
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)-40-(1,3-dihydroxyhexadecan-2-ylamino)-40-oxotetracont-19-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The IUPAC name of [(Z)-40-(1,3-dihydroxyhexadecan-2-ylamino)-40-oxotetracont-19-enyl] (9Z,12Z)-heptadeca-9,12-dienoate (CID 138184370) is [(Z)-40-(1,3-dihydroxyhexadecan-2-ylamino)-40-oxotetracont-19-enyl] (9Z,12Z)-heptadeca-9,12-dienoate.

What is the SMILES notation for [(Z)-40-(1,3-dihydroxyhexadecan-2-ylamino)-40-oxotetracont-19-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The canonical SMILES for [(Z)-40-(1,3-dihydroxyhexadecan-2-ylamino)-40-oxotetracont-19-enyl] (9Z,12Z)-heptadeca-9,12-dienoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCC.

What is the InChIKey of [(Z)-40-(1,3-dihydroxyhexadecan-2-ylamino)-40-oxotetracont-19-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The InChIKey is JESORWCQNFMRLA-WZSJUHHXSA-N. The full InChI is InChI=1S/C73H139NO5/c1-3-5-7-9-11-13-15-16-43-47-51-55-59-63-67-73(78)79-68-64-60-56-52-48-44-41-39-37-35-33-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-32-34-36-38-40-42-46-50-54-58-62-66-72(77)74-70(69-75)71(76)65-61-57-53-49-45-14-12-10-8-6-4-2/h9,11,15-17,19,70-71,75-76H,3-8,10,12-14,18,20-69H2,1-2H3,(H,74,77)/b11-9-,16-15-,19-17-.

What are the key properties of [(Z)-40-(1,3-dihydroxyhexadecan-2-ylamino)-40-oxotetracont-19-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

[(Z)-40-(1,3-dihydroxyhexadecan-2-ylamino)-40-oxotetracont-19-enyl] (9Z,12Z)-heptadeca-9,12-dienoate has a molecular weight of 1110.92 g/mol, XLogP of 23.09, 67 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-40-(1,3-dihydroxyhexadecan-2-ylamino)-40-oxotetracont-19-enyl] (9Z,12Z)-heptadeca-9,12-dienoate is sourced from PubChem (CID 138184370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).