[(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] icosanoate

C54H97NO5 — CID 164505994

About [(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] icosanoate

[(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] icosanoate (PubChem CID 164505994) has the molecular formula C54H97NO5 and a molecular weight of 840.37 g/mol. Its IUPAC name is [(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] icosanoate.

Molecular Properties

• Compound Name: [(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] icosanoate
• PubChem CID: 164505994
• Molecular Formula: C54H97NO5
• Molecular Weight: 840.37 g/mol
• Exact Mass: 839.74
• IUPAC Name: [(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] icosanoate
• SMILES: CC/C=C/C=C/C=C\C=C/C=C/CCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H97NO5/c1-4-7-10-13-16-19-22-24-25-26-27-29-32-35-38-41-44-47-54(59)60-50(45-42-39-36-33-31-28-23-20-17-14-11-8-5-2)48-53(58)55-51(49-56)52(57)46-43-40-37-34-30-21-18-15-12-9-6-3/h8,11,14,17,20,23,28,31,33,36,50-52,56-57H,4-7,9-10,12-13,15-16,18-19,21-22,24-27,29-30,32,34-35,37-49H2,1-3H3,(H,55,58)/b11-8+,17-14+,23-20-,31-28-,36-33+
• InChIKey: ZRCXNJFIOOWVMU-NZDWTMSISA-N
• XLogP: 15.23
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 45
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.37
LogP ≤ 5	15.23
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 [(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] icosanoate?

The IUPAC name of [(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] icosanoate (CID 164505994) is [(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] icosanoate.

What is the SMILES notation for [(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] icosanoate?

The canonical SMILES for [(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] icosanoate is CC/C=C/C=C/C=C\C=C/C=C/CCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] icosanoate?

The InChIKey is ZRCXNJFIOOWVMU-NZDWTMSISA-N. The full InChI is InChI=1S/C54H97NO5/c1-4-7-10-13-16-19-22-24-25-26-27-29-32-35-38-41-44-47-54(59)60-50(45-42-39-36-33-31-28-23-20-17-14-11-8-5-2)48-53(58)55-51(49-56)52(57)46-43-40-37-34-30-21-18-15-12-9-6-3/h8,11,14,17,20,23,28,31,33,36,50-52,56-57H,4-7,9-10,12-13,15-16,18-19,21-22,24-27,29-30,32,34-35,37-49H2,1-3H3,(H,55,58)/b11-8+,17-14+,23-20-,31-28-,36-33+.

What are the key properties of [(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] icosanoate?

[(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] icosanoate has a molecular weight of 840.37 g/mol, XLogP of 15.23, 45 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] icosanoate is sourced from PubChem (CID 164505994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).