[(Z)-28-(1,3-dihydroxyicosan-2-ylamino)-28-oxooctacos-15-enyl] (13Z,16Z)-docosa-13,16-dienoate

C70H133NO5 — CID 138221654

About [(Z)-28-(1,3-dihydroxyicosan-2-ylamino)-28-oxooctacos-15-enyl] (13Z,16Z)-docosa-13,16-dienoate

[(Z)-28-(1,3-dihydroxyicosan-2-ylamino)-28-oxooctacos-15-enyl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 138221654) has the molecular formula C70H133NO5 and a molecular weight of 1068.84 g/mol. Its IUPAC name is [(Z)-28-(1,3-dihydroxyicosan-2-ylamino)-28-oxooctacos-15-enyl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(Z)-28-(1,3-dihydroxyicosan-2-ylamino)-28-oxooctacos-15-enyl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 138221654
• Molecular Formula: C70H133NO5
• Molecular Weight: 1068.84 g/mol
• Exact Mass: 1068.02
• IUPAC Name: [(Z)-28-(1,3-dihydroxyicosan-2-ylamino)-28-oxooctacos-15-enyl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C70H133NO5/c1-3-5-7-9-11-13-15-17-19-20-28-32-36-40-44-48-52-56-60-64-70(75)76-65-61-57-53-49-45-41-37-33-30-27-25-23-21-22-24-26-29-31-35-39-43-47-51-55-59-63-69(74)71-67(66-72)68(73)62-58-54-50-46-42-38-34-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,67-68,72-73H,3-10,12,14-16,18,20-21,23,25-66H2,1-2H3,(H,71,74)/b13-11-,19-17-,24-22-
• InChIKey: NQRMHCBVEDUGPB-PXASKIPJSA-N
• XLogP: 21.92
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 64
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1068.84
LogP ≤ 5	21.92
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 [(Z)-28-(1,3-dihydroxyicosan-2-ylamino)-28-oxooctacos-15-enyl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [(Z)-28-(1,3-dihydroxyicosan-2-ylamino)-28-oxooctacos-15-enyl] (13Z,16Z)-docosa-13,16-dienoate (CID 138221654) is [(Z)-28-(1,3-dihydroxyicosan-2-ylamino)-28-oxooctacos-15-enyl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [(Z)-28-(1,3-dihydroxyicosan-2-ylamino)-28-oxooctacos-15-enyl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [(Z)-28-(1,3-dihydroxyicosan-2-ylamino)-28-oxooctacos-15-enyl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(Z)-28-(1,3-dihydroxyicosan-2-ylamino)-28-oxooctacos-15-enyl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is NQRMHCBVEDUGPB-PXASKIPJSA-N. The full InChI is InChI=1S/C70H133NO5/c1-3-5-7-9-11-13-15-17-19-20-28-32-36-40-44-48-52-56-60-64-70(75)76-65-61-57-53-49-45-41-37-33-30-27-25-23-21-22-24-26-29-31-35-39-43-47-51-55-59-63-69(74)71-67(66-72)68(73)62-58-54-50-46-42-38-34-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,67-68,72-73H,3-10,12,14-16,18,20-21,23,25-66H2,1-2H3,(H,71,74)/b13-11-,19-17-,24-22-.

What are the key properties of [(Z)-28-(1,3-dihydroxyicosan-2-ylamino)-28-oxooctacos-15-enyl] (13Z,16Z)-docosa-13,16-dienoate?

[(Z)-28-(1,3-dihydroxyicosan-2-ylamino)-28-oxooctacos-15-enyl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 1068.84 g/mol, XLogP of 21.92, 64 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-28-(1,3-dihydroxyicosan-2-ylamino)-28-oxooctacos-15-enyl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 138221654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).