(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8,12-trien-2-yl]tritriacont-18-enamide

C62H115NO8 — CID 138256201

About (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8,12-trien-2-yl]tritriacont-18-enamide

(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8,12-trien-2-yl]tritriacont-18-enamide (PubChem CID 138256201) has the molecular formula C62H115NO8 and a molecular weight of 1002.60 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8,12-trien-2-yl]tritriacont-18-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8,12-trien-2-yl]tritriacont-18-enamide
• PubChem CID: 138256201
• Molecular Formula: C62H115NO8
• Molecular Weight: 1002.60 g/mol
• Exact Mass: 1001.86
• IUPAC Name: (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8,12-trien-2-yl]tritriacont-18-enamide
• SMILES: CCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C62H115NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-58(66)63-55(54-70-62-61(69)60(68)59(67)57(53-64)71-62)56(65)51-49-47-45-43-41-39-37-35-22-20-18-16-14-12-10-8-6-4-2/h22,26-27,35,41,43,49,51,55-57,59-62,64-65,67-69H,3-21,23-25,28-34,36-40,42,44-48,50,52-54H2,1-2H3,(H,63,66)/b27-26-,35-22+,43-41+,51-49+
• InChIKey: RTUYEZBJQPSZTM-XOUZQWBHSA-N
• XLogP: 15.30
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 52
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.60
LogP ≤ 5	15.30
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]oxytricosa-4,8,12-trien-2-yl]tritriacont-18-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8,12-trien-2-yl]tritriacont-18-enamide (CID 138256201) is (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8,12-trien-2-yl]tritriacont-18-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8,12-trien-2-yl]tritriacont-18-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8,12-trien-2-yl]tritriacont-18-enamide is CCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCC/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]oxytricosa-4,8,12-trien-2-yl]tritriacont-18-enamide?

The InChIKey is RTUYEZBJQPSZTM-XOUZQWBHSA-N. The full InChI is InChI=1S/C62H115NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-58(66)63-55(54-70-62-61(69)60(68)59(67)57(53-64)71-62)56(65)51-49-47-45-43-41-39-37-35-22-20-18-16-14-12-10-8-6-4-2/h22,26-27,35,41,43,49,51,55-57,59-62,64-65,67-69H,3-21,23-25,28-34,36-40,42,44-48,50,52-54H2,1-2H3,(H,63,66)/b27-26-,35-22+,43-41+,51-49+.

What are the key properties of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8,12-trien-2-yl]tritriacont-18-enamide?

(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8,12-trien-2-yl]tritriacont-18-enamide has a molecular weight of 1002.60 g/mol, XLogP of 15.30, 52 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]oxytricosa-4,8,12-trien-2-yl]tritriacont-18-enamide is sourced from PubChem (CID 138256201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).