[(12Z,15Z)-26-(1,3-dihydroxydocosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate

C67H125NO5 — CID 138219455

About [(12Z,15Z)-26-(1,3-dihydroxydocosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate

[(12Z,15Z)-26-(1,3-dihydroxydocosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate (PubChem CID 138219455) has the molecular formula C67H125NO5 and a molecular weight of 1024.74 g/mol. Its IUPAC name is [(12Z,15Z)-26-(1,3-dihydroxydocosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(12Z,15Z)-26-(1,3-dihydroxydocosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate
• PubChem CID: 138219455
• Molecular Formula: C67H125NO5
• Molecular Weight: 1024.74 g/mol
• Exact Mass: 1023.96
• IUPAC Name: [(12Z,15Z)-26-(1,3-dihydroxydocosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C67H125NO5/c1-3-5-7-9-11-13-15-17-19-28-31-35-39-43-47-51-55-59-65(70)64(63-69)68-66(71)60-56-52-48-44-40-36-32-29-26-24-22-21-23-25-27-30-34-38-42-46-50-54-58-62-73-67(72)61-57-53-49-45-41-37-33-20-18-16-14-12-10-8-6-4-2/h14,16,20-21,23-24,26,33,64-65,69-70H,3-13,15,17-19,22,25,27-32,34-63H2,1-2H3,(H,68,71)/b16-14-,23-21-,26-24-,33-20-
• InChIKey: NJVSOKNPXUQWIU-BLWQDKDDSA-N
• XLogP: 20.53
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 60
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.74
LogP ≤ 5	20.53
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 [(12Z,15Z)-26-(1,3-dihydroxydocosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate?

The IUPAC name of [(12Z,15Z)-26-(1,3-dihydroxydocosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate (CID 138219455) is [(12Z,15Z)-26-(1,3-dihydroxydocosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate.

What is the SMILES notation for [(12Z,15Z)-26-(1,3-dihydroxydocosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate?

The canonical SMILES for [(12Z,15Z)-26-(1,3-dihydroxydocosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(12Z,15Z)-26-(1,3-dihydroxydocosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate?

The InChIKey is NJVSOKNPXUQWIU-BLWQDKDDSA-N. The full InChI is InChI=1S/C67H125NO5/c1-3-5-7-9-11-13-15-17-19-28-31-35-39-43-47-51-55-59-65(70)64(63-69)68-66(71)60-56-52-48-44-40-36-32-29-26-24-22-21-23-25-27-30-34-38-42-46-50-54-58-62-73-67(72)61-57-53-49-45-41-37-33-20-18-16-14-12-10-8-6-4-2/h14,16,20-21,23-24,26,33,64-65,69-70H,3-13,15,17-19,22,25,27-32,34-63H2,1-2H3,(H,68,71)/b16-14-,23-21-,26-24-,33-20-.

What are the key properties of [(12Z,15Z)-26-(1,3-dihydroxydocosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate?

[(12Z,15Z)-26-(1,3-dihydroxydocosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate has a molecular weight of 1024.74 g/mol, XLogP of 20.53, 60 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(12Z,15Z)-26-(1,3-dihydroxydocosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate is sourced from PubChem (CID 138219455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).