[(18Z,21Z)-42-(1,3-dihydroxytetracosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] pentadecanoate

C81H157NO5 — CID 138130737

About [(18Z,21Z)-42-(1,3-dihydroxytetracosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] pentadecanoate

[(18Z,21Z)-42-(1,3-dihydroxytetracosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] pentadecanoate (PubChem CID 138130737) has the molecular formula C81H157NO5 and a molecular weight of 1225.15 g/mol. Its IUPAC name is [(18Z,21Z)-42-(1,3-dihydroxytetracosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] pentadecanoate.

Molecular Properties

• Compound Name: [(18Z,21Z)-42-(1,3-dihydroxytetracosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] pentadecanoate
• PubChem CID: 138130737
• Molecular Formula: C81H157NO5
• Molecular Weight: 1225.15 g/mol
• Exact Mass: 1224.21
• IUPAC Name: [(18Z,21Z)-42-(1,3-dihydroxytetracosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] pentadecanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C81H157NO5/c1-3-5-7-9-11-13-15-17-18-19-41-44-47-50-53-57-61-65-69-73-79(84)78(77-83)82-80(85)74-70-66-62-58-54-51-48-45-42-39-37-35-33-31-29-27-25-23-21-20-22-24-26-28-30-32-34-36-38-40-43-46-49-52-56-60-64-68-72-76-87-81(86)75-71-67-63-59-55-16-14-12-10-8-6-4-2/h20-21,24,26,78-79,83-84H,3-19,22-23,25,27-77H2,1-2H3,(H,82,85)/b21-20-,26-24-
• InChIKey: BUMVSKUGBXZBIU-UIHSXDJBSA-N
• XLogP: 26.44
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 76
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1225.15
LogP ≤ 5	26.44
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 [(18Z,21Z)-42-(1,3-dihydroxytetracosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] pentadecanoate?

The IUPAC name of [(18Z,21Z)-42-(1,3-dihydroxytetracosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] pentadecanoate (CID 138130737) is [(18Z,21Z)-42-(1,3-dihydroxytetracosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] pentadecanoate.

What is the SMILES notation for [(18Z,21Z)-42-(1,3-dihydroxytetracosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] pentadecanoate?

The canonical SMILES for [(18Z,21Z)-42-(1,3-dihydroxytetracosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] pentadecanoate is CCCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [(18Z,21Z)-42-(1,3-dihydroxytetracosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] pentadecanoate?

The InChIKey is BUMVSKUGBXZBIU-UIHSXDJBSA-N. The full InChI is InChI=1S/C81H157NO5/c1-3-5-7-9-11-13-15-17-18-19-41-44-47-50-53-57-61-65-69-73-79(84)78(77-83)82-80(85)74-70-66-62-58-54-51-48-45-42-39-37-35-33-31-29-27-25-23-21-20-22-24-26-28-30-32-34-36-38-40-43-46-49-52-56-60-64-68-72-76-87-81(86)75-71-67-63-59-55-16-14-12-10-8-6-4-2/h20-21,24,26,78-79,83-84H,3-19,22-23,25,27-77H2,1-2H3,(H,82,85)/b21-20-,26-24-.

What are the key properties of [(18Z,21Z)-42-(1,3-dihydroxytetracosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] pentadecanoate?

[(18Z,21Z)-42-(1,3-dihydroxytetracosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] pentadecanoate has a molecular weight of 1225.15 g/mol, XLogP of 26.44, 76 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(18Z,21Z)-42-(1,3-dihydroxytetracosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] pentadecanoate is sourced from PubChem (CID 138130737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).