[(10E,12E)-1-(1,3-dihydroxyheptadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate

C53H95NO5 — CID 164506530

About [(10E,12E)-1-(1,3-dihydroxyheptadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate

[(10E,12E)-1-(1,3-dihydroxyheptadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate (PubChem CID 164506530) has the molecular formula C53H95NO5 and a molecular weight of 826.35 g/mol. Its IUPAC name is [(10E,12E)-1-(1,3-dihydroxyheptadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate.

Molecular Properties

• Compound Name: [(10E,12E)-1-(1,3-dihydroxyheptadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate
• PubChem CID: 164506530
• Molecular Formula: C53H95NO5
• Molecular Weight: 826.35 g/mol
• Exact Mass: 825.72
• IUPAC Name: [(10E,12E)-1-(1,3-dihydroxyheptadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCCCC(=O)OC(CCCCCC/C=C/C=C/CCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C53H95NO5/c1-4-7-10-13-16-19-22-25-26-28-31-34-37-40-43-46-53(58)59-49(44-41-38-35-32-29-27-23-20-17-14-11-8-5-2)47-52(57)54-50(48-55)51(56)45-42-39-36-33-30-24-21-18-15-12-9-6-3/h7,10,13,16-17,19-20,22-23,27,49-51,55-56H,4-6,8-9,11-12,14-15,18,21,24-26,28-48H2,1-3H3,(H,54,57)/b10-7+,16-13+,20-17+,22-19+,27-23+
• InChIKey: ZSDBSYXVIDGFAI-KOLFFMJKSA-N
• XLogP: 14.84
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 44
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.35
LogP ≤ 5	14.84
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 [(10E,12E)-1-(1,3-dihydroxyheptadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate?

The IUPAC name of [(10E,12E)-1-(1,3-dihydroxyheptadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate (CID 164506530) is [(10E,12E)-1-(1,3-dihydroxyheptadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate.

What is the SMILES notation for [(10E,12E)-1-(1,3-dihydroxyheptadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate?

The canonical SMILES for [(10E,12E)-1-(1,3-dihydroxyheptadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate is CC/C=C/C=C/C=C/CCCCCCCCCC(=O)OC(CCCCCC/C=C/C=C/CCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCC.

What is the InChIKey of [(10E,12E)-1-(1,3-dihydroxyheptadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate?

The InChIKey is ZSDBSYXVIDGFAI-KOLFFMJKSA-N. The full InChI is InChI=1S/C53H95NO5/c1-4-7-10-13-16-19-22-25-26-28-31-34-37-40-43-46-53(58)59-49(44-41-38-35-32-29-27-23-20-17-14-11-8-5-2)47-52(57)54-50(48-55)51(56)45-42-39-36-33-30-24-21-18-15-12-9-6-3/h7,10,13,16-17,19-20,22-23,27,49-51,55-56H,4-6,8-9,11-12,14-15,18,21,24-26,28-48H2,1-3H3,(H,54,57)/b10-7+,16-13+,20-17+,22-19+,27-23+.

What are the key properties of [(10E,12E)-1-(1,3-dihydroxyheptadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate?

[(10E,12E)-1-(1,3-dihydroxyheptadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate has a molecular weight of 826.35 g/mol, XLogP of 14.84, 44 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(10E,12E)-1-(1,3-dihydroxyheptadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate is sourced from PubChem (CID 164506530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).