[(7Z,10Z,13Z,16Z,19Z)-1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxodocosa-7,10,13,16,19-pentaen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate

C61H103NO5 — CID 164501464

About [(7Z,10Z,13Z,16Z,19Z)-1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxodocosa-7,10,13,16,19-pentaen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate

[(7Z,10Z,13Z,16Z,19Z)-1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxodocosa-7,10,13,16,19-pentaen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate (PubChem CID 164501464) has the molecular formula C61H103NO5 and a molecular weight of 930.50 g/mol. Its IUPAC name is [(7Z,10Z,13Z,16Z,19Z)-1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxodocosa-7,10,13,16,19-pentaen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [(7Z,10Z,13Z,16Z,19Z)-1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxodocosa-7,10,13,16,19-pentaen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
• PubChem CID: 164501464
• Molecular Formula: C61H103NO5
• Molecular Weight: 930.50 g/mol
• Exact Mass: 929.78
• IUPAC Name: [(7Z,10Z,13Z,16Z,19Z)-1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxodocosa-7,10,13,16,19-pentaen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C=C\C=C\C=C\CC
• InChI: InChI=1S/C61H103NO5/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-57(67-61(66)54-51-48-45-42-39-36-31-27-24-21-18-15-12-9-6-3)55-60(65)62-58(56-63)59(64)53-50-47-44-41-38-35-33-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,15-16,18-19,21,24-25,27-28,31-32,34,40,43,57-59,63-64H,4-6,8,11,13-14,17,20,22-23,26,29-30,33,35-39,41-42,44-56H2,1-3H3,(H,62,65)/b10-7-,12-9+,18-15+,19-16-,24-21+,28-25-,31-27-,34-32-,43-40-
• InChIKey: ZIFZEIZHLYCPEE-PVMDAYELSA-N
• XLogP: 17.07
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 48
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.50
LogP ≤ 5	17.07
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7Z,10Z,13Z,16Z,19Z)-1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxodocosa-7,10,13,16,19-pentaen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The IUPAC name of [(7Z,10Z,13Z,16Z,19Z)-1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxodocosa-7,10,13,16,19-pentaen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate (CID 164501464) is [(7Z,10Z,13Z,16Z,19Z)-1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxodocosa-7,10,13,16,19-pentaen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate.

What is the SMILES notation for [(7Z,10Z,13Z,16Z,19Z)-1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxodocosa-7,10,13,16,19-pentaen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The canonical SMILES for [(7Z,10Z,13Z,16Z,19Z)-1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxodocosa-7,10,13,16,19-pentaen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C=C\C=C\C=C\CC.

What is the InChIKey of [(7Z,10Z,13Z,16Z,19Z)-1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxodocosa-7,10,13,16,19-pentaen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The InChIKey is ZIFZEIZHLYCPEE-PVMDAYELSA-N. The full InChI is InChI=1S/C61H103NO5/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-57(67-61(66)54-51-48-45-42-39-36-31-27-24-21-18-15-12-9-6-3)55-60(65)62-58(56-63)59(64)53-50-47-44-41-38-35-33-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,15-16,18-19,21,24-25,27-28,31-32,34,40,43,57-59,63-64H,4-6,8,11,13-14,17,20,22-23,26,29-30,33,35-39,41-42,44-56H2,1-3H3,(H,62,65)/b10-7-,12-9+,18-15+,19-16-,24-21+,28-25-,31-27-,34-32-,43-40-.

What are the key properties of [(7Z,10Z,13Z,16Z,19Z)-1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxodocosa-7,10,13,16,19-pentaen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

[(7Z,10Z,13Z,16Z,19Z)-1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxodocosa-7,10,13,16,19-pentaen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate has a molecular weight of 930.50 g/mol, XLogP of 17.07, 48 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(7Z,10Z,13Z,16Z,19Z)-1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxodocosa-7,10,13,16,19-pentaen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate is sourced from PubChem (CID 164501464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).