(Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]henicos-9-enamide

C41H79NO8 — CID 138188227

About (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]henicos-9-enamide

(Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]henicos-9-enamide (PubChem CID 138188227) has the molecular formula C41H79NO8 and a molecular weight of 714.08 g/mol. Its IUPAC name is (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]henicos-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]henicos-9-enamide
• PubChem CID: 138188227
• Molecular Formula: C41H79NO8
• Molecular Weight: 714.08 g/mol
• Exact Mass: 713.58
• IUPAC Name: (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]henicos-9-enamide
• SMILES: CCCCCCCCCCC/C=C\CCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCC
• InChI: InChI=1S/C41H79NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-37(45)42-34(35(44)30-28-26-24-22-12-10-8-6-4-2)33-49-41-40(48)39(47)38(46)36(32-43)50-41/h18-19,34-36,38-41,43-44,46-48H,3-17,20-33H2,1-2H3,(H,42,45)/b19-18-
• InChIKey: JQUNAZKULCSCNO-HNENSFHCSA-N
• XLogP: 7.78
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.08
LogP ≤ 5	7.78
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-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]henicos-9-enamide?

The IUPAC name of (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]henicos-9-enamide (CID 138188227) is (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]henicos-9-enamide.

What is the SMILES notation for (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]henicos-9-enamide?

The canonical SMILES for (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]henicos-9-enamide is CCCCCCCCCCC/C=C\CCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCC.

What is the InChIKey of (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]henicos-9-enamide?

The InChIKey is JQUNAZKULCSCNO-HNENSFHCSA-N. The full InChI is InChI=1S/C41H79NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-37(45)42-34(35(44)30-28-26-24-22-12-10-8-6-4-2)33-49-41-40(48)39(47)38(46)36(32-43)50-41/h18-19,34-36,38-41,43-44,46-48H,3-17,20-33H2,1-2H3,(H,42,45)/b19-18-.

What are the key properties of (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]henicos-9-enamide?

(Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]henicos-9-enamide has a molecular weight of 714.08 g/mol, XLogP of 7.78, 34 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]henicos-9-enamide is sourced from PubChem (CID 138188227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).