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

C52H99NO8 — CID 138202464

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

(11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]hexacosa-11,14-dienamide (PubChem CID 138202464) has the molecular formula C52H99NO8 and a molecular weight of 866.36 g/mol. Its IUPAC name is (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-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]oxyicosan-2-yl]hexacosa-11,14-dienamide
• PubChem CID: 138202464
• Molecular Formula: C52H99NO8
• Molecular Weight: 866.36 g/mol
• Exact Mass: 865.74
• IUPAC Name: (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-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)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H99NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-48(56)53-45(44-60-52-51(59)50(58)49(57)47(43-54)61-52)46(55)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h21-22,24-25,45-47,49-52,54-55,57-59H,3-20,23,26-44H2,1-2H3,(H,53,56)/b22-21-,25-24-
• InChIKey: LIYCXLXEMQKEBP-HLEFPVAISA-N
• XLogP: 11.84
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.36
LogP ≤ 5	11.84
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]oxyicosan-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]oxyicosan-2-yl]hexacosa-11,14-dienamide (CID 138202464) is (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-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]oxyicosan-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]oxyicosan-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)CCCCCCCCCCCCCCCCC.

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

The InChIKey is LIYCXLXEMQKEBP-HLEFPVAISA-N. The full InChI is InChI=1S/C52H99NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-48(56)53-45(44-60-52-51(59)50(58)49(57)47(43-54)61-52)46(55)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h21-22,24-25,45-47,49-52,54-55,57-59H,3-20,23,26-44H2,1-2H3,(H,53,56)/b22-21-,25-24-.

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

(11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]hexacosa-11,14-dienamide has a molecular weight of 866.36 g/mol, XLogP of 11.84, 44 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]oxyicosan-2-yl]hexacosa-11,14-dienamide is sourced from PubChem (CID 138202464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).