[(Z)-21-(1,3-dihydroxynonadecan-2-ylamino)-21-oxohenicos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate

C62H117NO5 — CID 138229518

About [(Z)-21-(1,3-dihydroxynonadecan-2-ylamino)-21-oxohenicos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate

[(Z)-21-(1,3-dihydroxynonadecan-2-ylamino)-21-oxohenicos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 138229518) has the molecular formula C62H117NO5 and a molecular weight of 956.62 g/mol. Its IUPAC name is [(Z)-21-(1,3-dihydroxynonadecan-2-ylamino)-21-oxohenicos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(Z)-21-(1,3-dihydroxynonadecan-2-ylamino)-21-oxohenicos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 138229518
• Molecular Formula: C62H117NO5
• Molecular Weight: 956.62 g/mol
• Exact Mass: 955.89
• IUPAC Name: [(Z)-21-(1,3-dihydroxynonadecan-2-ylamino)-21-oxohenicos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCC/C=C\CCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H117NO5/c1-3-5-7-9-11-13-15-17-19-20-21-25-28-32-36-40-44-48-52-56-62(67)68-57-53-49-45-41-37-33-29-26-23-22-24-27-31-35-39-43-47-51-55-61(66)63-59(58-64)60(65)54-50-46-42-38-34-30-18-16-14-12-10-8-6-4-2/h11,13,17,19,24,27,59-60,64-65H,3-10,12,14-16,18,20-23,25-26,28-58H2,1-2H3,(H,63,66)/b13-11-,19-17-,27-24-
• InChIKey: OPCBLUYVZZADQP-ZFGWNVOQSA-N
• XLogP: 18.80
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 56
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.62
LogP ≤ 5	18.80
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)-21-(1,3-dihydroxynonadecan-2-ylamino)-21-oxohenicos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [(Z)-21-(1,3-dihydroxynonadecan-2-ylamino)-21-oxohenicos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate (CID 138229518) is [(Z)-21-(1,3-dihydroxynonadecan-2-ylamino)-21-oxohenicos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [(Z)-21-(1,3-dihydroxynonadecan-2-ylamino)-21-oxohenicos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [(Z)-21-(1,3-dihydroxynonadecan-2-ylamino)-21-oxohenicos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCC/C=C\CCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [(Z)-21-(1,3-dihydroxynonadecan-2-ylamino)-21-oxohenicos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is OPCBLUYVZZADQP-ZFGWNVOQSA-N. The full InChI is InChI=1S/C62H117NO5/c1-3-5-7-9-11-13-15-17-19-20-21-25-28-32-36-40-44-48-52-56-62(67)68-57-53-49-45-41-37-33-29-26-23-22-24-27-31-35-39-43-47-51-55-61(66)63-59(58-64)60(65)54-50-46-42-38-34-30-18-16-14-12-10-8-6-4-2/h11,13,17,19,24,27,59-60,64-65H,3-10,12,14-16,18,20-23,25-26,28-58H2,1-2H3,(H,63,66)/b13-11-,19-17-,27-24-.

What are the key properties of [(Z)-21-(1,3-dihydroxynonadecan-2-ylamino)-21-oxohenicos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate?

[(Z)-21-(1,3-dihydroxynonadecan-2-ylamino)-21-oxohenicos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 956.62 g/mol, XLogP of 18.80, 56 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-21-(1,3-dihydroxynonadecan-2-ylamino)-21-oxohenicos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 138229518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).