(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]triacont-15-enamide

C56H103NO8 — CID 138191999

About (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]triacont-15-enamide

(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]triacont-15-enamide (PubChem CID 138191999) has the molecular formula C56H103NO8 and a molecular weight of 918.44 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]triacont-15-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]triacont-15-enamide
• PubChem CID: 138191999
• Molecular Formula: C56H103NO8
• Molecular Weight: 918.44 g/mol
• Exact Mass: 917.77
• IUPAC Name: (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]triacont-15-enamide
• SMILES: CCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C56H103NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-52(60)57-49(48-64-56-55(63)54(62)53(61)51(47-58)65-56)50(59)45-43-41-39-37-35-33-31-18-16-14-12-10-8-6-4-2/h16,18,24-25,35,37,43,45,49-51,53-56,58-59,61-63H,3-15,17,19-23,26-34,36,38-42,44,46-48H2,1-2H3,(H,57,60)/b18-16+,25-24-,37-35+,45-43+
• InChIKey: KCHZYDBGQGWNDS-CANKIERVSA-N
• XLogP: 12.96
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.44
LogP ≤ 5	12.96
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]oxyicosa-4,8,12-trien-2-yl]triacont-15-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]triacont-15-enamide (CID 138191999) is (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]triacont-15-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]triacont-15-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]triacont-15-enamide is CCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]triacont-15-enamide?

The InChIKey is KCHZYDBGQGWNDS-CANKIERVSA-N. The full InChI is InChI=1S/C56H103NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-52(60)57-49(48-64-56-55(63)54(62)53(61)51(47-58)65-56)50(59)45-43-41-39-37-35-33-31-18-16-14-12-10-8-6-4-2/h16,18,24-25,35,37,43,45,49-51,53-56,58-59,61-63H,3-15,17,19-23,26-34,36,38-42,44,46-48H2,1-2H3,(H,57,60)/b18-16+,25-24-,37-35+,45-43+.

What are the key properties of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]triacont-15-enamide?

(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8,12-trien-2-yl]triacont-15-enamide has a molecular weight of 918.44 g/mol, XLogP of 12.96, 46 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]oxyicosa-4,8,12-trien-2-yl]triacont-15-enamide is sourced from PubChem (CID 138191999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).