[(Z)-23-(1,3-dihydroxyoctacosan-2-ylamino)-23-oxotricos-12-enyl] (9Z,12Z)-heptadeca-9,12-dienoate

C68H129NO5 — CID 138171167

About [(Z)-23-(1,3-dihydroxyoctacosan-2-ylamino)-23-oxotricos-12-enyl] (9Z,12Z)-heptadeca-9,12-dienoate

[(Z)-23-(1,3-dihydroxyoctacosan-2-ylamino)-23-oxotricos-12-enyl] (9Z,12Z)-heptadeca-9,12-dienoate (PubChem CID 138171167) has the molecular formula C68H129NO5 and a molecular weight of 1040.78 g/mol. Its IUPAC name is [(Z)-23-(1,3-dihydroxyoctacosan-2-ylamino)-23-oxotricos-12-enyl] (9Z,12Z)-heptadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(Z)-23-(1,3-dihydroxyoctacosan-2-ylamino)-23-oxotricos-12-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
• PubChem CID: 138171167
• Molecular Formula: C68H129NO5
• Molecular Weight: 1040.78 g/mol
• Exact Mass: 1039.99
• IUPAC Name: [(Z)-23-(1,3-dihydroxyoctacosan-2-ylamino)-23-oxotricos-12-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H129NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-27-30-33-36-40-44-48-52-56-60-66(71)65(64-70)69-67(72)61-57-53-49-45-41-37-34-31-28-25-26-29-32-35-39-43-47-51-55-59-63-74-68(73)62-58-54-50-46-42-38-18-16-14-12-10-8-6-4-2/h10,12,16,18,25,28,65-66,70-71H,3-9,11,13-15,17,19-24,26-27,29-64H2,1-2H3,(H,69,72)/b12-10-,18-16-,28-25-
• InChIKey: HPZAIZWEGYYVBD-LKXCEBPESA-N
• XLogP: 21.14
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 62
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1040.78
LogP ≤ 5	21.14
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)-23-(1,3-dihydroxyoctacosan-2-ylamino)-23-oxotricos-12-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The IUPAC name of [(Z)-23-(1,3-dihydroxyoctacosan-2-ylamino)-23-oxotricos-12-enyl] (9Z,12Z)-heptadeca-9,12-dienoate (CID 138171167) is [(Z)-23-(1,3-dihydroxyoctacosan-2-ylamino)-23-oxotricos-12-enyl] (9Z,12Z)-heptadeca-9,12-dienoate.

What is the SMILES notation for [(Z)-23-(1,3-dihydroxyoctacosan-2-ylamino)-23-oxotricos-12-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The canonical SMILES for [(Z)-23-(1,3-dihydroxyoctacosan-2-ylamino)-23-oxotricos-12-enyl] (9Z,12Z)-heptadeca-9,12-dienoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(Z)-23-(1,3-dihydroxyoctacosan-2-ylamino)-23-oxotricos-12-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The InChIKey is HPZAIZWEGYYVBD-LKXCEBPESA-N. The full InChI is InChI=1S/C68H129NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-27-30-33-36-40-44-48-52-56-60-66(71)65(64-70)69-67(72)61-57-53-49-45-41-37-34-31-28-25-26-29-32-35-39-43-47-51-55-59-63-74-68(73)62-58-54-50-46-42-38-18-16-14-12-10-8-6-4-2/h10,12,16,18,25,28,65-66,70-71H,3-9,11,13-15,17,19-24,26-27,29-64H2,1-2H3,(H,69,72)/b12-10-,18-16-,28-25-.

What are the key properties of [(Z)-23-(1,3-dihydroxyoctacosan-2-ylamino)-23-oxotricos-12-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

[(Z)-23-(1,3-dihydroxyoctacosan-2-ylamino)-23-oxotricos-12-enyl] (9Z,12Z)-heptadeca-9,12-dienoate has a molecular weight of 1040.78 g/mol, XLogP of 21.14, 62 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-23-(1,3-dihydroxyoctacosan-2-ylamino)-23-oxotricos-12-enyl] (9Z,12Z)-heptadeca-9,12-dienoate is sourced from PubChem (CID 138171167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).