[18-(1,3-dihydroxytricosan-2-ylamino)-18-oxooctadecyl] (9Z,12Z)-heptadeca-9,12-dienoate

C58H111NO5 — CID 138269337

About [18-(1,3-dihydroxytricosan-2-ylamino)-18-oxooctadecyl] (9Z,12Z)-heptadeca-9,12-dienoate

[18-(1,3-dihydroxytricosan-2-ylamino)-18-oxooctadecyl] (9Z,12Z)-heptadeca-9,12-dienoate (PubChem CID 138269337) has the molecular formula C58H111NO5 and a molecular weight of 902.53 g/mol. Its IUPAC name is [18-(1,3-dihydroxytricosan-2-ylamino)-18-oxooctadecyl] (9Z,12Z)-heptadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [18-(1,3-dihydroxytricosan-2-ylamino)-18-oxooctadecyl] (9Z,12Z)-heptadeca-9,12-dienoate
• PubChem CID: 138269337
• Molecular Formula: C58H111NO5
• Molecular Weight: 902.53 g/mol
• Exact Mass: 901.85
• IUPAC Name: [18-(1,3-dihydroxytricosan-2-ylamino)-18-oxooctadecyl] (9Z,12Z)-heptadeca-9,12-dienoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H111NO5/c1-3-5-7-9-11-13-15-17-19-20-21-23-26-30-34-38-42-46-50-56(61)55(54-60)59-57(62)51-47-43-39-35-31-27-24-22-25-29-33-37-41-45-49-53-64-58(63)52-48-44-40-36-32-28-18-16-14-12-10-8-6-4-2/h10,12,16,18,55-56,60-61H,3-9,11,13-15,17,19-54H2,1-2H3,(H,59,62)/b12-10-,18-16-
• InChIKey: UBXYPROOAJDMEP-XOMYGGGSSA-N
• XLogP: 17.46
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 53
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.53
LogP ≤ 5	17.46
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 [18-(1,3-dihydroxytricosan-2-ylamino)-18-oxooctadecyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The IUPAC name of [18-(1,3-dihydroxytricosan-2-ylamino)-18-oxooctadecyl] (9Z,12Z)-heptadeca-9,12-dienoate (CID 138269337) is [18-(1,3-dihydroxytricosan-2-ylamino)-18-oxooctadecyl] (9Z,12Z)-heptadeca-9,12-dienoate.

What is the SMILES notation for [18-(1,3-dihydroxytricosan-2-ylamino)-18-oxooctadecyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The canonical SMILES for [18-(1,3-dihydroxytricosan-2-ylamino)-18-oxooctadecyl] (9Z,12Z)-heptadeca-9,12-dienoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [18-(1,3-dihydroxytricosan-2-ylamino)-18-oxooctadecyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The InChIKey is UBXYPROOAJDMEP-XOMYGGGSSA-N. The full InChI is InChI=1S/C58H111NO5/c1-3-5-7-9-11-13-15-17-19-20-21-23-26-30-34-38-42-46-50-56(61)55(54-60)59-57(62)51-47-43-39-35-31-27-24-22-25-29-33-37-41-45-49-53-64-58(63)52-48-44-40-36-32-28-18-16-14-12-10-8-6-4-2/h10,12,16,18,55-56,60-61H,3-9,11,13-15,17,19-54H2,1-2H3,(H,59,62)/b12-10-,18-16-.

What are the key properties of [18-(1,3-dihydroxytricosan-2-ylamino)-18-oxooctadecyl] (9Z,12Z)-heptadeca-9,12-dienoate?

[18-(1,3-dihydroxytricosan-2-ylamino)-18-oxooctadecyl] (9Z,12Z)-heptadeca-9,12-dienoate has a molecular weight of 902.53 g/mol, XLogP of 17.46, 53 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [18-(1,3-dihydroxytricosan-2-ylamino)-18-oxooctadecyl] (9Z,12Z)-heptadeca-9,12-dienoate is sourced from PubChem (CID 138269337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).