(Z)-2-hydroxy-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,8-dien-2-yl]tetratriacont-19-enamide

C57H107NO9 — CID 164501841

About (Z)-2-hydroxy-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,8-dien-2-yl]tetratriacont-19-enamide

(Z)-2-hydroxy-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,8-dien-2-yl]tetratriacont-19-enamide (PubChem CID 164501841) has the molecular formula C57H107NO9 and a molecular weight of 950.48 g/mol. Its IUPAC name is (Z)-2-hydroxy-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,8-dien-2-yl]tetratriacont-19-enamide.

Molecular Properties

• Compound Name: (Z)-2-hydroxy-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,8-dien-2-yl]tetratriacont-19-enamide
• PubChem CID: 164501841
• Molecular Formula: C57H107NO9
• Molecular Weight: 950.48 g/mol
• Exact Mass: 949.79
• IUPAC Name: (Z)-2-hydroxy-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,8-dien-2-yl]tetratriacont-19-enamide
• SMILES: CCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C57H107NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-51(61)56(65)58-49(48-66-57-55(64)54(63)53(62)52(47-59)67-57)50(60)45-43-41-39-37-35-16-14-12-10-8-6-4-2/h23-24,35,37,43,45,49-55,57,59-64H,3-22,25-34,36,38-42,44,46-48H2,1-2H3,(H,58,65)/b24-23-,37-35+,45-43+
• InChIKey: ZIXVGQIBWOQBHX-QYZCKZJUSA-N
• XLogP: 12.54
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 48
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.48
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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)-2-hydroxy-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,8-dien-2-yl]tetratriacont-19-enamide?

The IUPAC name of (Z)-2-hydroxy-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,8-dien-2-yl]tetratriacont-19-enamide (CID 164501841) is (Z)-2-hydroxy-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,8-dien-2-yl]tetratriacont-19-enamide.

What is the SMILES notation for (Z)-2-hydroxy-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,8-dien-2-yl]tetratriacont-19-enamide?

The canonical SMILES for (Z)-2-hydroxy-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,8-dien-2-yl]tetratriacont-19-enamide is CCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.

What is the InChIKey of (Z)-2-hydroxy-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,8-dien-2-yl]tetratriacont-19-enamide?

The InChIKey is ZIXVGQIBWOQBHX-QYZCKZJUSA-N. The full InChI is InChI=1S/C57H107NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-51(61)56(65)58-49(48-66-57-55(64)54(63)53(62)52(47-59)67-57)50(60)45-43-41-39-37-35-16-14-12-10-8-6-4-2/h23-24,35,37,43,45,49-55,57,59-64H,3-22,25-34,36,38-42,44,46-48H2,1-2H3,(H,58,65)/b24-23-,37-35+,45-43+.

What are the key properties of (Z)-2-hydroxy-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,8-dien-2-yl]tetratriacont-19-enamide?

(Z)-2-hydroxy-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,8-dien-2-yl]tetratriacont-19-enamide has a molecular weight of 950.48 g/mol, XLogP of 12.54, 48 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-hydroxy-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,8-dien-2-yl]tetratriacont-19-enamide is sourced from PubChem (CID 164501841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).