[(Z)-33-(1,3-dihydroxyicosan-2-ylamino)-33-oxotritriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate

C70H133NO5 — CID 138280221

About [(Z)-33-(1,3-dihydroxyicosan-2-ylamino)-33-oxotritriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate

[(Z)-33-(1,3-dihydroxyicosan-2-ylamino)-33-oxotritriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate (PubChem CID 138280221) has the molecular formula C70H133NO5 and a molecular weight of 1068.84 g/mol. Its IUPAC name is [(Z)-33-(1,3-dihydroxyicosan-2-ylamino)-33-oxotritriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(Z)-33-(1,3-dihydroxyicosan-2-ylamino)-33-oxotritriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
• PubChem CID: 138280221
• Molecular Formula: C70H133NO5
• Molecular Weight: 1068.84 g/mol
• Exact Mass: 1068.02
• IUPAC Name: [(Z)-33-(1,3-dihydroxyicosan-2-ylamino)-33-oxotritriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C70H133NO5/c1-3-5-7-9-11-13-15-17-35-38-42-46-50-54-58-62-68(73)67(66-72)71-69(74)63-59-55-51-47-43-39-36-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-37-41-45-49-53-57-61-65-76-70(75)64-60-56-52-48-44-40-18-16-14-12-10-8-6-4-2/h10,12,16,18,20,22,67-68,72-73H,3-9,11,13-15,17,19,21,23-66H2,1-2H3,(H,71,74)/b12-10-,18-16-,22-20-
• InChIKey: VJNZHTFFXZNIJK-RFJBXXPUSA-N
• XLogP: 21.92
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 64
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1068.84
LogP ≤ 5	21.92
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)-33-(1,3-dihydroxyicosan-2-ylamino)-33-oxotritriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The IUPAC name of [(Z)-33-(1,3-dihydroxyicosan-2-ylamino)-33-oxotritriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate (CID 138280221) is [(Z)-33-(1,3-dihydroxyicosan-2-ylamino)-33-oxotritriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate.

What is the SMILES notation for [(Z)-33-(1,3-dihydroxyicosan-2-ylamino)-33-oxotritriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The canonical SMILES for [(Z)-33-(1,3-dihydroxyicosan-2-ylamino)-33-oxotritriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(Z)-33-(1,3-dihydroxyicosan-2-ylamino)-33-oxotritriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The InChIKey is VJNZHTFFXZNIJK-RFJBXXPUSA-N. The full InChI is InChI=1S/C70H133NO5/c1-3-5-7-9-11-13-15-17-35-38-42-46-50-54-58-62-68(73)67(66-72)71-69(74)63-59-55-51-47-43-39-36-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-37-41-45-49-53-57-61-65-76-70(75)64-60-56-52-48-44-40-18-16-14-12-10-8-6-4-2/h10,12,16,18,20,22,67-68,72-73H,3-9,11,13-15,17,19,21,23-66H2,1-2H3,(H,71,74)/b12-10-,18-16-,22-20-.

What are the key properties of [(Z)-33-(1,3-dihydroxyicosan-2-ylamino)-33-oxotritriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

[(Z)-33-(1,3-dihydroxyicosan-2-ylamino)-33-oxotritriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate has a molecular weight of 1068.84 g/mol, XLogP of 21.92, 64 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-33-(1,3-dihydroxyicosan-2-ylamino)-33-oxotritriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate is sourced from PubChem (CID 138280221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).