[25-(1,3-dihydroxyhexacosan-2-ylamino)-25-oxopentacosyl] (9Z,12Z)-octadeca-9,12-dienoate

C69H133NO5 — CID 138146046

About [25-(1,3-dihydroxyhexacosan-2-ylamino)-25-oxopentacosyl] (9Z,12Z)-octadeca-9,12-dienoate

[25-(1,3-dihydroxyhexacosan-2-ylamino)-25-oxopentacosyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 138146046) has the molecular formula C69H133NO5 and a molecular weight of 1056.82 g/mol. Its IUPAC name is [25-(1,3-dihydroxyhexacosan-2-ylamino)-25-oxopentacosyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [25-(1,3-dihydroxyhexacosan-2-ylamino)-25-oxopentacosyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 138146046
• Molecular Formula: C69H133NO5
• Molecular Weight: 1056.82 g/mol
• Exact Mass: 1056.02
• IUPAC Name: [25-(1,3-dihydroxyhexacosan-2-ylamino)-25-oxopentacosyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C69H133NO5/c1-3-5-7-9-11-13-15-17-19-20-21-24-27-30-34-37-41-45-49-53-57-61-67(72)66(65-71)70-68(73)62-58-54-50-46-42-38-35-31-28-25-22-23-26-29-32-36-40-44-48-52-56-60-64-75-69(74)63-59-55-51-47-43-39-33-18-16-14-12-10-8-6-4-2/h12,14,18,33,66-67,71-72H,3-11,13,15-17,19-32,34-65H2,1-2H3,(H,70,73)/b14-12-,33-18-
• InChIKey: DPNQQEQJMUGANX-KSKOBVTRSA-N
• XLogP: 21.76
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 64
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1056.82
LogP ≤ 5	21.76
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 [25-(1,3-dihydroxyhexacosan-2-ylamino)-25-oxopentacosyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [25-(1,3-dihydroxyhexacosan-2-ylamino)-25-oxopentacosyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 138146046) is [25-(1,3-dihydroxyhexacosan-2-ylamino)-25-oxopentacosyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [25-(1,3-dihydroxyhexacosan-2-ylamino)-25-oxopentacosyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [25-(1,3-dihydroxyhexacosan-2-ylamino)-25-oxopentacosyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [25-(1,3-dihydroxyhexacosan-2-ylamino)-25-oxopentacosyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is DPNQQEQJMUGANX-KSKOBVTRSA-N. The full InChI is InChI=1S/C69H133NO5/c1-3-5-7-9-11-13-15-17-19-20-21-24-27-30-34-37-41-45-49-53-57-61-67(72)66(65-71)70-68(73)62-58-54-50-46-42-38-35-31-28-25-22-23-26-29-32-36-40-44-48-52-56-60-64-75-69(74)63-59-55-51-47-43-39-33-18-16-14-12-10-8-6-4-2/h12,14,18,33,66-67,71-72H,3-11,13,15-17,19-32,34-65H2,1-2H3,(H,70,73)/b14-12-,33-18-.

What are the key properties of [25-(1,3-dihydroxyhexacosan-2-ylamino)-25-oxopentacosyl] (9Z,12Z)-octadeca-9,12-dienoate?

[25-(1,3-dihydroxyhexacosan-2-ylamino)-25-oxopentacosyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 1056.82 g/mol, XLogP of 21.76, 64 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [25-(1,3-dihydroxyhexacosan-2-ylamino)-25-oxopentacosyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 138146046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).