[(12Z,15Z)-32-(1,3-dihydroxyhexadecan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] tetradecanoate

C62H119NO5 — CID 138207844

About [(12Z,15Z)-32-(1,3-dihydroxyhexadecan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] tetradecanoate

[(12Z,15Z)-32-(1,3-dihydroxyhexadecan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] tetradecanoate (PubChem CID 138207844) has the molecular formula C62H119NO5 and a molecular weight of 958.64 g/mol. Its IUPAC name is [(12Z,15Z)-32-(1,3-dihydroxyhexadecan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] tetradecanoate.

Molecular Properties

• Compound Name: [(12Z,15Z)-32-(1,3-dihydroxyhexadecan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] tetradecanoate
• PubChem CID: 138207844
• Molecular Formula: C62H119NO5
• Molecular Weight: 958.64 g/mol
• Exact Mass: 957.91
• IUPAC Name: [(12Z,15Z)-32-(1,3-dihydroxyhexadecan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)OCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCC
• InChI: InChI=1S/C62H119NO5/c1-3-5-7-9-11-13-34-38-42-46-50-54-60(65)59(58-64)63-61(66)55-51-47-43-39-36-32-30-28-26-24-22-20-18-16-15-17-19-21-23-25-27-29-31-33-37-41-45-49-53-57-68-62(67)56-52-48-44-40-35-14-12-10-8-6-4-2/h15,17,21,23,59-60,64-65H,3-14,16,18-20,22,24-58H2,1-2H3,(H,63,66)/b17-15-,23-21-
• InChIKey: LZNJWWQYOUONAV-IUFKAHDJSA-N
• XLogP: 19.02
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 57
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.64
LogP ≤ 5	19.02
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)-32-(1,3-dihydroxyhexadecan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] tetradecanoate?

The IUPAC name of [(12Z,15Z)-32-(1,3-dihydroxyhexadecan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] tetradecanoate (CID 138207844) is [(12Z,15Z)-32-(1,3-dihydroxyhexadecan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] tetradecanoate.

What is the SMILES notation for [(12Z,15Z)-32-(1,3-dihydroxyhexadecan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] tetradecanoate?

The canonical SMILES for [(12Z,15Z)-32-(1,3-dihydroxyhexadecan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCC.

What is the InChIKey of [(12Z,15Z)-32-(1,3-dihydroxyhexadecan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] tetradecanoate?

The InChIKey is LZNJWWQYOUONAV-IUFKAHDJSA-N. The full InChI is InChI=1S/C62H119NO5/c1-3-5-7-9-11-13-34-38-42-46-50-54-60(65)59(58-64)63-61(66)55-51-47-43-39-36-32-30-28-26-24-22-20-18-16-15-17-19-21-23-25-27-29-31-33-37-41-45-49-53-57-68-62(67)56-52-48-44-40-35-14-12-10-8-6-4-2/h15,17,21,23,59-60,64-65H,3-14,16,18-20,22,24-58H2,1-2H3,(H,63,66)/b17-15-,23-21-.

What are the key properties of [(12Z,15Z)-32-(1,3-dihydroxyhexadecan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] tetradecanoate?

[(12Z,15Z)-32-(1,3-dihydroxyhexadecan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] tetradecanoate has a molecular weight of 958.64 g/mol, XLogP of 19.02, 57 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(12Z,15Z)-32-(1,3-dihydroxyhexadecan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] tetradecanoate is sourced from PubChem (CID 138207844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).