[(9E,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohenicosa-9,11,13-trien-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate

C59H103NO5 — CID 164504276

About [(9E,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohenicosa-9,11,13-trien-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate

[(9E,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohenicosa-9,11,13-trien-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate (PubChem CID 164504276) has the molecular formula C59H103NO5 and a molecular weight of 906.47 g/mol. Its IUPAC name is [(9E,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohenicosa-9,11,13-trien-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(9E,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohenicosa-9,11,13-trien-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate
• PubChem CID: 164504276
• Molecular Formula: C59H103NO5
• Molecular Weight: 906.47 g/mol
• Exact Mass: 905.78
• IUPAC Name: [(9E,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohenicosa-9,11,13-trien-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate
• SMILES: CC/C=C/C=C/C=C\C=C/CCCCCC(=O)OC(CCCCC/C=C/C=C/C=C/CCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H103NO5/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-57(62)56(54-61)60-58(63)53-55(50-47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2)65-59(64)52-49-46-43-40-37-32-24-21-18-15-12-9-6-3/h9,12,15,18,21,23-24,26,28,30,32-33,35,37,55-57,61-62H,4-8,10-11,13-14,16-17,19-20,22,25,27,29,31,34,36,38-54H2,1-3H3,(H,60,63)/b12-9+,18-15+,24-21-,26-23+,30-28+,35-33+,37-32-
• InChIKey: ZNSAOCAJNXXPFS-MUSRSZLOSA-N
• XLogP: 16.73
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 48
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.47
LogP ≤ 5	16.73
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9E,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohenicosa-9,11,13-trien-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

The IUPAC name of [(9E,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohenicosa-9,11,13-trien-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate (CID 164504276) is [(9E,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohenicosa-9,11,13-trien-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate.

What is the SMILES notation for [(9E,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohenicosa-9,11,13-trien-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

The canonical SMILES for [(9E,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohenicosa-9,11,13-trien-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate is CC/C=C/C=C/C=C\C=C/CCCCCC(=O)OC(CCCCC/C=C/C=C/C=C/CCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(9E,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohenicosa-9,11,13-trien-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

The InChIKey is ZNSAOCAJNXXPFS-MUSRSZLOSA-N. The full InChI is InChI=1S/C59H103NO5/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-57(62)56(54-61)60-58(63)53-55(50-47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2)65-59(64)52-49-46-43-40-37-32-24-21-18-15-12-9-6-3/h9,12,15,18,21,23-24,26,28,30,32-33,35,37,55-57,61-62H,4-8,10-11,13-14,16-17,19-20,22,25,27,29,31,34,36,38-54H2,1-3H3,(H,60,63)/b12-9+,18-15+,24-21-,26-23+,30-28+,35-33+,37-32-.

What are the key properties of [(9E,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohenicosa-9,11,13-trien-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

[(9E,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohenicosa-9,11,13-trien-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate has a molecular weight of 906.47 g/mol, XLogP of 16.73, 48 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohenicosa-9,11,13-trien-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate is sourced from PubChem (CID 164504276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).