[(12Z,15Z)-30-(1,3-dihydroxyhexadecan-2-ylamino)-30-oxotriaconta-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate

C66H123NO5 — CID 138303055

About [(12Z,15Z)-30-(1,3-dihydroxyhexadecan-2-ylamino)-30-oxotriaconta-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate

[(12Z,15Z)-30-(1,3-dihydroxyhexadecan-2-ylamino)-30-oxotriaconta-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 138303055) has the molecular formula C66H123NO5 and a molecular weight of 1010.71 g/mol. Its IUPAC name is [(12Z,15Z)-30-(1,3-dihydroxyhexadecan-2-ylamino)-30-oxotriaconta-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(12Z,15Z)-30-(1,3-dihydroxyhexadecan-2-ylamino)-30-oxotriaconta-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 138303055
• Molecular Formula: C66H123NO5
• Molecular Weight: 1010.71 g/mol
• Exact Mass: 1009.94
• IUPAC Name: [(12Z,15Z)-30-(1,3-dihydroxyhexadecan-2-ylamino)-30-oxotriaconta-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCC
• InChI: InChI=1S/C66H123NO5/c1-3-5-7-9-11-13-15-16-17-29-33-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-34-31-28-26-24-22-20-18-19-21-23-25-27-30-32-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-14-12-10-8-6-4-2/h11,13,16-19,22,24,63-64,68-69H,3-10,12,14-15,20-21,23,25-62H2,1-2H3,(H,67,70)/b13-11-,17-16-,19-18-,24-22-
• InChIKey: YCLAPGYLLZGXEE-PZWWAFIPSA-N
• XLogP: 20.14
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 59
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.71
LogP ≤ 5	20.14
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 [(12Z,15Z)-30-(1,3-dihydroxyhexadecan-2-ylamino)-30-oxotriaconta-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [(12Z,15Z)-30-(1,3-dihydroxyhexadecan-2-ylamino)-30-oxotriaconta-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate (CID 138303055) is [(12Z,15Z)-30-(1,3-dihydroxyhexadecan-2-ylamino)-30-oxotriaconta-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [(12Z,15Z)-30-(1,3-dihydroxyhexadecan-2-ylamino)-30-oxotriaconta-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [(12Z,15Z)-30-(1,3-dihydroxyhexadecan-2-ylamino)-30-oxotriaconta-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCC.

What is the InChIKey of [(12Z,15Z)-30-(1,3-dihydroxyhexadecan-2-ylamino)-30-oxotriaconta-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is YCLAPGYLLZGXEE-PZWWAFIPSA-N. The full InChI is InChI=1S/C66H123NO5/c1-3-5-7-9-11-13-15-16-17-29-33-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-34-31-28-26-24-22-20-18-19-21-23-25-27-30-32-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-14-12-10-8-6-4-2/h11,13,16-19,22,24,63-64,68-69H,3-10,12,14-15,20-21,23,25-62H2,1-2H3,(H,67,70)/b13-11-,17-16-,19-18-,24-22-.

What are the key properties of [(12Z,15Z)-30-(1,3-dihydroxyhexadecan-2-ylamino)-30-oxotriaconta-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate?

[(12Z,15Z)-30-(1,3-dihydroxyhexadecan-2-ylamino)-30-oxotriaconta-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 1010.71 g/mol, XLogP of 20.14, 59 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(12Z,15Z)-30-(1,3-dihydroxyhexadecan-2-ylamino)-30-oxotriaconta-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 138303055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).