[(18Z,21Z)-42-(1,3-dihydroxyhenicosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate

C82H157NO5 — CID 138124478

About [(18Z,21Z)-42-(1,3-dihydroxyhenicosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate

[(18Z,21Z)-42-(1,3-dihydroxyhenicosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate (PubChem CID 138124478) has the molecular formula C82H157NO5 and a molecular weight of 1237.16 g/mol. Its IUPAC name is [(18Z,21Z)-42-(1,3-dihydroxyhenicosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate.

Molecular Properties

• Compound Name: [(18Z,21Z)-42-(1,3-dihydroxyhenicosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate
• PubChem CID: 138124478
• Molecular Formula: C82H157NO5
• Molecular Weight: 1237.16 g/mol
• Exact Mass: 1236.21
• IUPAC Name: [(18Z,21Z)-42-(1,3-dihydroxyhenicosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C82H157NO5/c1-3-5-7-9-11-13-15-17-19-46-50-54-58-62-66-70-74-80(85)79(78-84)83-81(86)75-71-67-63-59-55-51-47-44-42-40-38-36-34-32-30-28-26-24-22-21-23-25-27-29-31-33-35-37-39-41-43-45-49-53-57-61-65-69-73-77-88-82(87)76-72-68-64-60-56-52-48-20-18-16-14-12-10-8-6-4-2/h20-22,25,27,48,79-80,84-85H,3-19,23-24,26,28-47,49-78H2,1-2H3,(H,83,86)/b22-21-,27-25-,48-20-
• InChIKey: BAZNBFLXEVLMGE-GZHWASEOSA-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 [(18Z,21Z)-42-(1,3-dihydroxyhenicosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate?

The IUPAC name of [(18Z,21Z)-42-(1,3-dihydroxyhenicosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate (CID 138124478) is [(18Z,21Z)-42-(1,3-dihydroxyhenicosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate.

What is the SMILES notation for [(18Z,21Z)-42-(1,3-dihydroxyhenicosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate?

The canonical SMILES for [(18Z,21Z)-42-(1,3-dihydroxyhenicosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate is CCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(18Z,21Z)-42-(1,3-dihydroxyhenicosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate?

The InChIKey is BAZNBFLXEVLMGE-GZHWASEOSA-N. The full InChI is InChI=1S/C82H157NO5/c1-3-5-7-9-11-13-15-17-19-46-50-54-58-62-66-70-74-80(85)79(78-84)83-81(86)75-71-67-63-59-55-51-47-44-42-40-38-36-34-32-30-28-26-24-22-21-23-25-27-29-31-33-35-37-39-41-43-45-49-53-57-61-65-69-73-77-88-82(87)76-72-68-64-60-56-52-48-20-18-16-14-12-10-8-6-4-2/h20-22,25,27,48,79-80,84-85H,3-19,23-24,26,28-47,49-78H2,1-2H3,(H,83,86)/b22-21-,27-25-,48-20-.

What are the key properties of [(18Z,21Z)-42-(1,3-dihydroxyhenicosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate?

[(18Z,21Z)-42-(1,3-dihydroxyhenicosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate 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 [(18Z,21Z)-42-(1,3-dihydroxyhenicosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate is sourced from PubChem (CID 138124478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).