[1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxoheptadecan-3-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C55H99NO5 — CID 164507779

About [1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxoheptadecan-3-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxoheptadecan-3-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 164507779) has the molecular formula C55H99NO5 and a molecular weight of 854.40 g/mol. Its IUPAC name is [1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxoheptadecan-3-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxoheptadecan-3-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 164507779
• Molecular Formula: C55H99NO5
• Molecular Weight: 854.40 g/mol
• Exact Mass: 853.75
• IUPAC Name: [1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxoheptadecan-3-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CCCCCCCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H99NO5/c1-4-7-10-13-16-19-22-25-26-27-28-30-33-36-39-42-45-48-55(60)61-51(46-43-40-37-34-31-24-21-18-15-12-9-6-3)49-54(59)56-52(50-57)53(58)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28,30,36,39,51-53,57-58H,4-6,8-9,11-15,17-18,20-24,27,29,31-35,37-38,40-50H2,1-3H3,(H,56,59)/b10-7-,19-16-,26-25-,30-28-,39-36-
• InChIKey: ZUPZSCKXZVMUGI-XVTNFMPDSA-N
• XLogP: 15.62
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 46
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.40
LogP ≤ 5	15.62
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'}

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxoheptadecan-3-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxoheptadecan-3-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 164507779) is [1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxoheptadecan-3-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxoheptadecan-3-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxoheptadecan-3-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CCCCCCCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC.

What is the InChIKey of [1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxoheptadecan-3-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is ZUPZSCKXZVMUGI-XVTNFMPDSA-N. The full InChI is InChI=1S/C55H99NO5/c1-4-7-10-13-16-19-22-25-26-27-28-30-33-36-39-42-45-48-55(60)61-51(46-43-40-37-34-31-24-21-18-15-12-9-6-3)49-54(59)56-52(50-57)53(58)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28,30,36,39,51-53,57-58H,4-6,8-9,11-15,17-18,20-24,27,29,31-35,37-38,40-50H2,1-3H3,(H,56,59)/b10-7-,19-16-,26-25-,30-28-,39-36-.

What are the key properties of [1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxoheptadecan-3-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

[1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxoheptadecan-3-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 854.40 g/mol, XLogP of 15.62, 46 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxoheptadecan-3-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 164507779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).