[(12Z,15Z)-36-(1,3-dihydroxynonacosan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] pentadecanoate

C80H155NO5 — CID 138284517

About [(12Z,15Z)-36-(1,3-dihydroxynonacosan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] pentadecanoate

[(12Z,15Z)-36-(1,3-dihydroxynonacosan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] pentadecanoate (PubChem CID 138284517) has the molecular formula C80H155NO5 and a molecular weight of 1211.12 g/mol. Its IUPAC name is [(12Z,15Z)-36-(1,3-dihydroxynonacosan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] pentadecanoate.

Molecular Properties

• Compound Name: [(12Z,15Z)-36-(1,3-dihydroxynonacosan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] pentadecanoate
• PubChem CID: 138284517
• Molecular Formula: C80H155NO5
• Molecular Weight: 1211.12 g/mol
• Exact Mass: 1210.19
• IUPAC Name: [(12Z,15Z)-36-(1,3-dihydroxynonacosan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] pentadecanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCOC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C80H155NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-34-37-40-43-46-49-52-56-60-64-68-72-78(83)77(76-82)81-79(84)73-69-65-61-57-53-50-47-44-41-38-35-32-30-28-26-24-23-25-27-29-31-33-36-39-42-45-48-51-55-59-63-67-71-75-86-80(85)74-70-66-62-58-54-16-14-12-10-8-6-4-2/h27,29,33,36,77-78,82-83H,3-26,28,30-32,34-35,37-76H2,1-2H3,(H,81,84)/b29-27-,36-33-
• InChIKey: VWUPWPIGFFMZDP-KQJSZACRSA-N
• XLogP: 26.05
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 75
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1211.12
LogP ≤ 5	26.05
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)-36-(1,3-dihydroxynonacosan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] pentadecanoate?

The IUPAC name of [(12Z,15Z)-36-(1,3-dihydroxynonacosan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] pentadecanoate (CID 138284517) is [(12Z,15Z)-36-(1,3-dihydroxynonacosan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] pentadecanoate.

What is the SMILES notation for [(12Z,15Z)-36-(1,3-dihydroxynonacosan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] pentadecanoate?

The canonical SMILES for [(12Z,15Z)-36-(1,3-dihydroxynonacosan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] pentadecanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCOC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [(12Z,15Z)-36-(1,3-dihydroxynonacosan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] pentadecanoate?

The InChIKey is VWUPWPIGFFMZDP-KQJSZACRSA-N. The full InChI is InChI=1S/C80H155NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-34-37-40-43-46-49-52-56-60-64-68-72-78(83)77(76-82)81-79(84)73-69-65-61-57-53-50-47-44-41-38-35-32-30-28-26-24-23-25-27-29-31-33-36-39-42-45-48-51-55-59-63-67-71-75-86-80(85)74-70-66-62-58-54-16-14-12-10-8-6-4-2/h27,29,33,36,77-78,82-83H,3-26,28,30-32,34-35,37-76H2,1-2H3,(H,81,84)/b29-27-,36-33-.

What are the key properties of [(12Z,15Z)-36-(1,3-dihydroxynonacosan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] pentadecanoate?

[(12Z,15Z)-36-(1,3-dihydroxynonacosan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] pentadecanoate has a molecular weight of 1211.12 g/mol, XLogP of 26.05, 75 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(12Z,15Z)-36-(1,3-dihydroxynonacosan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] pentadecanoate is sourced from PubChem (CID 138284517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).