[(12Z,15Z)-30-(1,3-dihydroxyicosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] tetradecanoate

C64H123NO5 — CID 138225277

About [(12Z,15Z)-30-(1,3-dihydroxyicosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] tetradecanoate

[(12Z,15Z)-30-(1,3-dihydroxyicosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] tetradecanoate (PubChem CID 138225277) has the molecular formula C64H123NO5 and a molecular weight of 986.69 g/mol. Its IUPAC name is [(12Z,15Z)-30-(1,3-dihydroxyicosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] tetradecanoate.

Molecular Properties

• Compound Name: [(12Z,15Z)-30-(1,3-dihydroxyicosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] tetradecanoate
• PubChem CID: 138225277
• Molecular Formula: C64H123NO5
• Molecular Weight: 986.69 g/mol
• Exact Mass: 985.94
• IUPAC Name: [(12Z,15Z)-30-(1,3-dihydroxyicosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] tetradecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCOC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C64H123NO5/c1-3-5-7-9-11-13-15-16-30-33-37-40-44-48-52-56-62(67)61(60-66)65-63(68)57-53-49-45-41-38-34-31-28-26-24-22-20-18-17-19-21-23-25-27-29-32-35-39-43-47-51-55-59-70-64(69)58-54-50-46-42-36-14-12-10-8-6-4-2/h17-18,21,23,61-62,66-67H,3-16,19-20,22,24-60H2,1-2H3,(H,65,68)/b18-17-,23-21-
• InChIKey: OBZJCINTWMSSNC-JYOMAFKJSA-N
• XLogP: 19.81
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 59
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.69
LogP ≤ 5	19.81
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-dihydroxyicosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] tetradecanoate?

The IUPAC name of [(12Z,15Z)-30-(1,3-dihydroxyicosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] tetradecanoate (CID 138225277) is [(12Z,15Z)-30-(1,3-dihydroxyicosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] tetradecanoate.

What is the SMILES notation for [(12Z,15Z)-30-(1,3-dihydroxyicosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] tetradecanoate?

The canonical SMILES for [(12Z,15Z)-30-(1,3-dihydroxyicosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] tetradecanoate is CCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCOC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(12Z,15Z)-30-(1,3-dihydroxyicosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] tetradecanoate?

The InChIKey is OBZJCINTWMSSNC-JYOMAFKJSA-N. The full InChI is InChI=1S/C64H123NO5/c1-3-5-7-9-11-13-15-16-30-33-37-40-44-48-52-56-62(67)61(60-66)65-63(68)57-53-49-45-41-38-34-31-28-26-24-22-20-18-17-19-21-23-25-27-29-32-35-39-43-47-51-55-59-70-64(69)58-54-50-46-42-36-14-12-10-8-6-4-2/h17-18,21,23,61-62,66-67H,3-16,19-20,22,24-60H2,1-2H3,(H,65,68)/b18-17-,23-21-.

What are the key properties of [(12Z,15Z)-30-(1,3-dihydroxyicosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] tetradecanoate?

[(12Z,15Z)-30-(1,3-dihydroxyicosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] tetradecanoate has a molecular weight of 986.69 g/mol, XLogP of 19.81, 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-dihydroxyicosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] tetradecanoate is sourced from PubChem (CID 138225277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).