[(10Z,13Z,16Z)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxodocosa-10,13,16-trien-3-yl] tetradecanoate

C52H97NO5 — CID 164507573

About [(10Z,13Z,16Z)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxodocosa-10,13,16-trien-3-yl] tetradecanoate

[(10Z,13Z,16Z)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxodocosa-10,13,16-trien-3-yl] tetradecanoate (PubChem CID 164507573) has the molecular formula C52H97NO5 and a molecular weight of 816.35 g/mol. Its IUPAC name is [(10Z,13Z,16Z)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxodocosa-10,13,16-trien-3-yl] tetradecanoate.

Molecular Properties

• Compound Name: [(10Z,13Z,16Z)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxodocosa-10,13,16-trien-3-yl] tetradecanoate
• PubChem CID: 164507573
• Molecular Formula: C52H97NO5
• Molecular Weight: 816.35 g/mol
• Exact Mass: 815.74
• IUPAC Name: [(10Z,13Z,16Z)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxodocosa-10,13,16-trien-3-yl] tetradecanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C52H97NO5/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-31-34-37-40-43-48(58-52(57)45-42-39-36-33-29-21-18-15-12-9-6-3)46-51(56)53-49(47-54)50(55)44-41-38-35-32-28-20-17-14-11-8-5-2/h16,19,23-24,26-27,48-50,54-55H,4-15,17-18,20-22,25,28-47H2,1-3H3,(H,53,56)/b19-16-,24-23-,27-26-
• InChIKey: ZUFXPPBCBLOBAK-DXRCUXMPSA-N
• XLogP: 14.90
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 45
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.35
LogP ≤ 5	14.90
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 [(10Z,13Z,16Z)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxodocosa-10,13,16-trien-3-yl] tetradecanoate?

The IUPAC name of [(10Z,13Z,16Z)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxodocosa-10,13,16-trien-3-yl] tetradecanoate (CID 164507573) is [(10Z,13Z,16Z)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxodocosa-10,13,16-trien-3-yl] tetradecanoate.

What is the SMILES notation for [(10Z,13Z,16Z)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxodocosa-10,13,16-trien-3-yl] tetradecanoate?

The canonical SMILES for [(10Z,13Z,16Z)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxodocosa-10,13,16-trien-3-yl] tetradecanoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(10Z,13Z,16Z)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxodocosa-10,13,16-trien-3-yl] tetradecanoate?

The InChIKey is ZUFXPPBCBLOBAK-DXRCUXMPSA-N. The full InChI is InChI=1S/C52H97NO5/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-31-34-37-40-43-48(58-52(57)45-42-39-36-33-29-21-18-15-12-9-6-3)46-51(56)53-49(47-54)50(55)44-41-38-35-32-28-20-17-14-11-8-5-2/h16,19,23-24,26-27,48-50,54-55H,4-15,17-18,20-22,25,28-47H2,1-3H3,(H,53,56)/b19-16-,24-23-,27-26-.

What are the key properties of [(10Z,13Z,16Z)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxodocosa-10,13,16-trien-3-yl] tetradecanoate?

[(10Z,13Z,16Z)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxodocosa-10,13,16-trien-3-yl] tetradecanoate has a molecular weight of 816.35 g/mol, XLogP of 14.90, 45 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(10Z,13Z,16Z)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxodocosa-10,13,16-trien-3-yl] tetradecanoate is sourced from PubChem (CID 164507573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).