[(E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxoicos-11-en-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate

C60H109NO5 — CID 164507351

About [(E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxoicos-11-en-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate

[(E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxoicos-11-en-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate (PubChem CID 164507351) has the molecular formula C60H109NO5 and a molecular weight of 924.53 g/mol. Its IUPAC name is [(E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxoicos-11-en-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [(E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxoicos-11-en-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
• PubChem CID: 164507351
• Molecular Formula: C60H109NO5
• Molecular Weight: 924.53 g/mol
• Exact Mass: 923.83
• IUPAC Name: [(E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxoicos-11-en-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
• SMILES: CC/C=C/C=C/C=C/C=C\CCCCCCCC(=O)OC(CCCCCCC/C=C/CCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H109NO5/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(63)57(55-62)61-59(64)54-56(51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)66-60(65)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3/h9,12,15,18,21,24,26-27,30-31,56-58,62-63H,4-8,10-11,13-14,16-17,19-20,22-23,25,28-29,32-55H2,1-3H3,(H,61,64)/b12-9+,18-15+,24-21+,30-26+,31-27-
• InChIKey: ZTTYLHTYSCZUJC-YIQYHPDASA-N
• XLogP: 17.57
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 51
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.53
LogP ≤ 5	17.57
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 [(E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxoicos-11-en-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The IUPAC name of [(E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxoicos-11-en-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate (CID 164507351) is [(E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxoicos-11-en-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate.

What is the SMILES notation for [(E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxoicos-11-en-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The canonical SMILES for [(E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxoicos-11-en-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate is CC/C=C/C=C/C=C/C=C\CCCCCCCC(=O)OC(CCCCCCC/C=C/CCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxoicos-11-en-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The InChIKey is ZTTYLHTYSCZUJC-YIQYHPDASA-N. The full InChI is InChI=1S/C60H109NO5/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(63)57(55-62)61-59(64)54-56(51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)66-60(65)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3/h9,12,15,18,21,24,26-27,30-31,56-58,62-63H,4-8,10-11,13-14,16-17,19-20,22-23,25,28-29,32-55H2,1-3H3,(H,61,64)/b12-9+,18-15+,24-21+,30-26+,31-27-.

What are the key properties of [(E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxoicos-11-en-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

[(E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxoicos-11-en-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate has a molecular weight of 924.53 g/mol, XLogP of 17.57, 51 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxoicos-11-en-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate is sourced from PubChem (CID 164507351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).