[(Z)-42-(1,3-dihydroxytricosan-2-ylamino)-42-oxodotetracont-21-enyl] (9Z,12Z)-heptadeca-9,12-dienoate

C82H157NO5 — CID 138147162

About [(Z)-42-(1,3-dihydroxytricosan-2-ylamino)-42-oxodotetracont-21-enyl] (9Z,12Z)-heptadeca-9,12-dienoate

[(Z)-42-(1,3-dihydroxytricosan-2-ylamino)-42-oxodotetracont-21-enyl] (9Z,12Z)-heptadeca-9,12-dienoate (PubChem CID 138147162) has the molecular formula C82H157NO5 and a molecular weight of 1237.16 g/mol. Its IUPAC name is [(Z)-42-(1,3-dihydroxytricosan-2-ylamino)-42-oxodotetracont-21-enyl] (9Z,12Z)-heptadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(Z)-42-(1,3-dihydroxytricosan-2-ylamino)-42-oxodotetracont-21-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
• PubChem CID: 138147162
• Molecular Formula: C82H157NO5
• Molecular Weight: 1237.16 g/mol
• Exact Mass: 1236.21
• IUPAC Name: [(Z)-42-(1,3-dihydroxytricosan-2-ylamino)-42-oxodotetracont-21-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C82H157NO5/c1-3-5-7-9-11-13-15-17-19-20-44-47-50-54-58-62-66-70-74-80(85)79(78-84)83-81(86)75-71-67-63-59-55-51-48-45-42-40-38-36-34-32-30-28-26-24-22-21-23-25-27-29-31-33-35-37-39-41-43-46-49-53-57-61-65-69-73-77-88-82(87)76-72-68-64-60-56-52-18-16-14-12-10-8-6-4-2/h10,12,16,18,21-22,79-80,84-85H,3-9,11,13-15,17,19-20,23-78H2,1-2H3,(H,83,86)/b12-10-,18-16-,22-21-
• InChIKey: DTCWVEOEACKSMX-ZZFYDBNTSA-N
• XLogP: 26.60
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 76
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1237.16
LogP ≤ 5	26.60
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)-42-(1,3-dihydroxytricosan-2-ylamino)-42-oxodotetracont-21-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The IUPAC name of [(Z)-42-(1,3-dihydroxytricosan-2-ylamino)-42-oxodotetracont-21-enyl] (9Z,12Z)-heptadeca-9,12-dienoate (CID 138147162) is [(Z)-42-(1,3-dihydroxytricosan-2-ylamino)-42-oxodotetracont-21-enyl] (9Z,12Z)-heptadeca-9,12-dienoate.

What is the SMILES notation for [(Z)-42-(1,3-dihydroxytricosan-2-ylamino)-42-oxodotetracont-21-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The canonical SMILES for [(Z)-42-(1,3-dihydroxytricosan-2-ylamino)-42-oxodotetracont-21-enyl] (9Z,12Z)-heptadeca-9,12-dienoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(Z)-42-(1,3-dihydroxytricosan-2-ylamino)-42-oxodotetracont-21-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The InChIKey is DTCWVEOEACKSMX-ZZFYDBNTSA-N. The full InChI is InChI=1S/C82H157NO5/c1-3-5-7-9-11-13-15-17-19-20-44-47-50-54-58-62-66-70-74-80(85)79(78-84)83-81(86)75-71-67-63-59-55-51-48-45-42-40-38-36-34-32-30-28-26-24-22-21-23-25-27-29-31-33-35-37-39-41-43-46-49-53-57-61-65-69-73-77-88-82(87)76-72-68-64-60-56-52-18-16-14-12-10-8-6-4-2/h10,12,16,18,21-22,79-80,84-85H,3-9,11,13-15,17,19-20,23-78H2,1-2H3,(H,83,86)/b12-10-,18-16-,22-21-.

What are the key properties of [(Z)-42-(1,3-dihydroxytricosan-2-ylamino)-42-oxodotetracont-21-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

[(Z)-42-(1,3-dihydroxytricosan-2-ylamino)-42-oxodotetracont-21-enyl] (9Z,12Z)-heptadeca-9,12-dienoate has a molecular weight of 1237.16 g/mol, XLogP of 26.60, 76 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-42-(1,3-dihydroxytricosan-2-ylamino)-42-oxodotetracont-21-enyl] (9Z,12Z)-heptadeca-9,12-dienoate is sourced from PubChem (CID 138147162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).