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

C61H117NO8 — CID 138163221

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

(11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-2-yl]hexacosa-11,14-dienamide (PubChem CID 138163221) has the molecular formula C61H117NO8 and a molecular weight of 992.61 g/mol. Its IUPAC name is (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-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]oxynonacosan-2-yl]hexacosa-11,14-dienamide
• PubChem CID: 138163221
• Molecular Formula: C61H117NO8
• Molecular Weight: 992.61 g/mol
• Exact Mass: 991.88
• IUPAC Name: (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-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)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H117NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-50-55(64)54(53-69-61-60(68)59(67)58(66)56(52-63)70-61)62-57(65)51-49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h24,26,31,33,54-56,58-61,63-64,66-68H,3-23,25,27-30,32,34-53H2,1-2H3,(H,62,65)/b26-24-,33-31-
• InChIKey: GRBGBKAQKKKZSX-SKCDHGKTSA-N
• XLogP: 15.36
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 53
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.61
LogP ≤ 5	15.36
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]oxynonacosan-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]oxynonacosan-2-yl]hexacosa-11,14-dienamide (CID 138163221) is (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-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]oxynonacosan-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]oxynonacosan-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)CCCCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is GRBGBKAQKKKZSX-SKCDHGKTSA-N. The full InChI is InChI=1S/C61H117NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-50-55(64)54(53-69-61-60(68)59(67)58(66)56(52-63)70-61)62-57(65)51-49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h24,26,31,33,54-56,58-61,63-64,66-68H,3-23,25,27-30,32,34-53H2,1-2H3,(H,62,65)/b26-24-,33-31-.

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

(11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-2-yl]hexacosa-11,14-dienamide has a molecular weight of 992.61 g/mol, XLogP of 15.36, 53 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]oxynonacosan-2-yl]hexacosa-11,14-dienamide is sourced from PubChem (CID 138163221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).