(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]docos-11-enamide

C42H75NO8 — CID 138221687

About (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]docos-11-enamide

(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]docos-11-enamide (PubChem CID 138221687) has the molecular formula C42H75NO8 and a molecular weight of 722.06 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]docos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]docos-11-enamide
• PubChem CID: 138221687
• Molecular Formula: C42H75NO8
• Molecular Weight: 722.06 g/mol
• Exact Mass: 721.55
• IUPAC Name: (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]docos-11-enamide
• SMILES: C/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C42H75NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-12-10-8-6-4-2)34-50-42-41(49)40(48)39(47)37(33-44)51-42/h4,6,12,17-18,23,29,31,35-37,39-42,44-45,47-49H,3,5,7-11,13-16,19-22,24-28,30,32-34H2,1-2H3,(H,43,46)/b6-4+,18-17-,23-12+,31-29+
• InChIKey: NQTWTMMRGJJUCH-LXSMHIOZSA-N
• XLogP: 7.50
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.06
LogP ≤ 5	7.50
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 (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]docos-11-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]docos-11-enamide (CID 138221687) is (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]docos-11-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]docos-11-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]docos-11-enamide is C/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]docos-11-enamide?

The InChIKey is NQTWTMMRGJJUCH-LXSMHIOZSA-N. The full InChI is InChI=1S/C42H75NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-12-10-8-6-4-2)34-50-42-41(49)40(48)39(47)37(33-44)51-42/h4,6,12,17-18,23,29,31,35-37,39-42,44-45,47-49H,3,5,7-11,13-16,19-22,24-28,30,32-34H2,1-2H3,(H,43,46)/b6-4+,18-17-,23-12+,31-29+.

What are the key properties of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]docos-11-enamide?

(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]docos-11-enamide has a molecular weight of 722.06 g/mol, XLogP of 7.50, 32 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]docos-11-enamide is sourced from PubChem (CID 138221687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).