[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxopentadecan-3-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate

C56H101NO5 — CID 164504611

About [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxopentadecan-3-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate

[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxopentadecan-3-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate (PubChem CID 164504611) has the molecular formula C56H101NO5 and a molecular weight of 868.43 g/mol. Its IUPAC name is [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxopentadecan-3-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate.

Molecular Properties

• Compound Name: [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxopentadecan-3-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate
• PubChem CID: 164504611
• Molecular Formula: C56H101NO5
• Molecular Weight: 868.43 g/mol
• Exact Mass: 867.77
• IUPAC Name: [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxopentadecan-3-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate
• SMILES: CCC/C=C/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC(CCCCCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H101NO5/c1-4-7-10-13-16-19-22-24-26-27-28-30-32-34-37-40-43-46-49-56(61)62-52(47-44-41-38-35-21-18-15-12-9-6-3)50-55(60)57-53(51-58)54(59)48-45-42-39-36-33-31-29-25-23-20-17-14-11-8-5-2/h10,13,16,19,22,24,26-28,30,52-54,58-59H,4-9,11-12,14-15,17-18,20-21,23,25,29,31-51H2,1-3H3,(H,57,60)/b13-10+,19-16+,24-22+,27-26+,30-28+
• InChIKey: ZOHXNSBMXJSXGD-UOKOKRNISA-N
• XLogP: 16.01
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 47
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.43
LogP ≤ 5	16.01
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 [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxopentadecan-3-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate?

The IUPAC name of [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxopentadecan-3-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate (CID 164504611) is [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxopentadecan-3-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate.

What is the SMILES notation for [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxopentadecan-3-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate?

The canonical SMILES for [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxopentadecan-3-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate is CCC/C=C/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC(CCCCCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxopentadecan-3-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate?

The InChIKey is ZOHXNSBMXJSXGD-UOKOKRNISA-N. The full InChI is InChI=1S/C56H101NO5/c1-4-7-10-13-16-19-22-24-26-27-28-30-32-34-37-40-43-46-49-56(61)62-52(47-44-41-38-35-21-18-15-12-9-6-3)50-55(60)57-53(51-58)54(59)48-45-42-39-36-33-31-29-25-23-20-17-14-11-8-5-2/h10,13,16,19,22,24,26-28,30,52-54,58-59H,4-9,11-12,14-15,17-18,20-21,23,25,29,31-51H2,1-3H3,(H,57,60)/b13-10+,19-16+,24-22+,27-26+,30-28+.

What are the key properties of [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxopentadecan-3-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate?

[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxopentadecan-3-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate has a molecular weight of 868.43 g/mol, XLogP of 16.01, 47 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxopentadecan-3-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate is sourced from PubChem (CID 164504611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).