(10Z,12Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]octadeca-10,12-dienamide

C38H65NO8 — CID 138246592

About (10Z,12Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]octadeca-10,12-dienamide

(10Z,12Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]octadeca-10,12-dienamide (PubChem CID 138246592) has the molecular formula C38H65NO8 and a molecular weight of 663.94 g/mol. Its IUPAC name is (10Z,12Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]octadeca-10,12-dienamide.

Molecular Properties

• Compound Name: (10Z,12Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]octadeca-10,12-dienamide
• PubChem CID: 138246592
• Molecular Formula: C38H65NO8
• Molecular Weight: 663.94 g/mol
• Exact Mass: 663.47
• IUPAC Name: (10Z,12Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]octadeca-10,12-dienamide
• SMILES: C/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C38H65NO8/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-34(42)39-31(32(41)27-25-23-21-19-12-10-8-6-4-2)30-46-38-37(45)36(44)35(43)33(29-40)47-38/h4,6,11-15,19,25,27,31-33,35-38,40-41,43-45H,3,5,7-10,16-18,20-24,26,28-30H2,1-2H3,(H,39,42)/b6-4+,13-11-,15-14-,19-12+,27-25+
• InChIKey: QQDFVENETFWPSO-JFJALTKJSA-N
• XLogP: 5.71
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.94
LogP ≤ 5	5.71
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10Z,12Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]octadeca-10,12-dienamide?

The IUPAC name of (10Z,12Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]octadeca-10,12-dienamide (CID 138246592) is (10Z,12Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]octadeca-10,12-dienamide.

What is the SMILES notation for (10Z,12Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]octadeca-10,12-dienamide?

The canonical SMILES for (10Z,12Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]octadeca-10,12-dienamide is C/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCC/C=C\C=C/CCCCC.

What is the InChIKey of (10Z,12Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]octadeca-10,12-dienamide?

The InChIKey is QQDFVENETFWPSO-JFJALTKJSA-N. The full InChI is InChI=1S/C38H65NO8/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-34(42)39-31(32(41)27-25-23-21-19-12-10-8-6-4-2)30-46-38-37(45)36(44)35(43)33(29-40)47-38/h4,6,11-15,19,25,27,31-33,35-38,40-41,43-45H,3,5,7-10,16-18,20-24,26,28-30H2,1-2H3,(H,39,42)/b6-4+,13-11-,15-14-,19-12+,27-25+.

What are the key properties of (10Z,12Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]octadeca-10,12-dienamide?

(10Z,12Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]octadeca-10,12-dienamide has a molecular weight of 663.94 g/mol, XLogP of 5.71, 27 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10Z,12Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]octadeca-10,12-dienamide is sourced from PubChem (CID 138246592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).