[21-(1,3-dihydroxypentacosan-2-ylamino)-21-oxohenicosyl] (13Z,16Z)-docosa-13,16-dienoate

C68H131NO5 — CID 138182294

About [21-(1,3-dihydroxypentacosan-2-ylamino)-21-oxohenicosyl] (13Z,16Z)-docosa-13,16-dienoate

[21-(1,3-dihydroxypentacosan-2-ylamino)-21-oxohenicosyl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 138182294) has the molecular formula C68H131NO5 and a molecular weight of 1042.80 g/mol. Its IUPAC name is [21-(1,3-dihydroxypentacosan-2-ylamino)-21-oxohenicosyl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [21-(1,3-dihydroxypentacosan-2-ylamino)-21-oxohenicosyl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 138182294
• Molecular Formula: C68H131NO5
• Molecular Weight: 1042.80 g/mol
• Exact Mass: 1042.00
• IUPAC Name: [21-(1,3-dihydroxypentacosan-2-ylamino)-21-oxohenicosyl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H131NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32-36-40-44-48-52-56-60-66(71)65(64-70)69-67(72)61-57-53-49-45-41-37-33-29-26-27-31-35-39-43-47-51-55-59-63-74-68(73)62-58-54-50-46-42-38-34-30-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,65-66,70-71H,3-11,13,15-17,19,21-64H2,1-2H3,(H,69,72)/b14-12-,20-18-
• InChIKey: IYELFCBKMPXMIJ-MLWYYCKJSA-N
• XLogP: 21.37
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 63
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.80
LogP ≤ 5	21.37
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 [21-(1,3-dihydroxypentacosan-2-ylamino)-21-oxohenicosyl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [21-(1,3-dihydroxypentacosan-2-ylamino)-21-oxohenicosyl] (13Z,16Z)-docosa-13,16-dienoate (CID 138182294) is [21-(1,3-dihydroxypentacosan-2-ylamino)-21-oxohenicosyl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [21-(1,3-dihydroxypentacosan-2-ylamino)-21-oxohenicosyl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [21-(1,3-dihydroxypentacosan-2-ylamino)-21-oxohenicosyl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [21-(1,3-dihydroxypentacosan-2-ylamino)-21-oxohenicosyl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is IYELFCBKMPXMIJ-MLWYYCKJSA-N. The full InChI is InChI=1S/C68H131NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32-36-40-44-48-52-56-60-66(71)65(64-70)69-67(72)61-57-53-49-45-41-37-33-29-26-27-31-35-39-43-47-51-55-59-63-74-68(73)62-58-54-50-46-42-38-34-30-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,65-66,70-71H,3-11,13,15-17,19,21-64H2,1-2H3,(H,69,72)/b14-12-,20-18-.

What are the key properties of [21-(1,3-dihydroxypentacosan-2-ylamino)-21-oxohenicosyl] (13Z,16Z)-docosa-13,16-dienoate?

[21-(1,3-dihydroxypentacosan-2-ylamino)-21-oxohenicosyl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 1042.80 g/mol, XLogP of 21.37, 63 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [21-(1,3-dihydroxypentacosan-2-ylamino)-21-oxohenicosyl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 138182294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).