(11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosa-11,14-dienamide

C49H93NO8 — CID 138205141

About (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosa-11,14-dienamide

(11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosa-11,14-dienamide (PubChem CID 138205141) has the molecular formula C49H93NO8 and a molecular weight of 824.28 g/mol. Its IUPAC name is (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosa-11,14-dienamide.

Molecular Properties

• Compound Name: (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosa-11,14-dienamide
• PubChem CID: 138205141
• Molecular Formula: C49H93NO8
• Molecular Weight: 824.28 g/mol
• Exact Mass: 823.69
• IUPAC Name: (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosa-11,14-dienamide
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C49H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(53)50-42(41-57-49-48(56)47(55)46(54)44(40-51)58-49)43(52)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h20-21,23-24,42-44,46-49,51-52,54-56H,3-19,22,25-41H2,1-2H3,(H,50,53)/b21-20-,24-23-
• InChIKey: LRJIZFYFIYIZFW-IFLFXUNCSA-N
• XLogP: 10.67
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.28
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosa-11,14-dienamide?

The IUPAC name of (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosa-11,14-dienamide (CID 138205141) is (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosa-11,14-dienamide.

What is the SMILES notation for (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosa-11,14-dienamide?

The canonical SMILES for (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosa-11,14-dienamide is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCC.

What is the InChIKey of (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosa-11,14-dienamide?

The InChIKey is LRJIZFYFIYIZFW-IFLFXUNCSA-N. The full InChI is InChI=1S/C49H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(53)50-42(41-57-49-48(56)47(55)46(54)44(40-51)58-49)43(52)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h20-21,23-24,42-44,46-49,51-52,54-56H,3-19,22,25-41H2,1-2H3,(H,50,53)/b21-20-,24-23-.

What are the key properties of (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosa-11,14-dienamide?

(11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosa-11,14-dienamide has a molecular weight of 824.28 g/mol, XLogP of 10.67, 41 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosa-11,14-dienamide is sourced from PubChem (CID 138205141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).