(25Z,28Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexatriaconta-25,28-dienamide

C64H121NO8 — CID 164506467

About (25Z,28Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexatriaconta-25,28-dienamide

(25Z,28Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexatriaconta-25,28-dienamide (PubChem CID 164506467) has the molecular formula C64H121NO8 and a molecular weight of 1032.67 g/mol. Its IUPAC name is (25Z,28Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexatriaconta-25,28-dienamide.

Molecular Properties

• Compound Name: (25Z,28Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexatriaconta-25,28-dienamide
• PubChem CID: 164506467
• Molecular Formula: C64H121NO8
• Molecular Weight: 1032.67 g/mol
• Exact Mass: 1031.91
• IUPAC Name: (25Z,28Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexatriaconta-25,28-dienamide
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C64H121NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-60(68)65-57(56-72-64-63(71)62(70)61(69)59(55-66)73-64)58(67)53-51-49-47-45-43-41-39-37-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,51,53,57-59,61-64,66-67,69-71H,3-14,16,18-20,23-50,52,54-56H2,1-2H3,(H,65,68)/b17-15-,22-21-,53-51+
• InChIKey: ZRZYYOUKHDHOCK-ZDOBQVKASA-N
• XLogP: 16.30
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 55
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.67
LogP ≤ 5	16.30
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 (25Z,28Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexatriaconta-25,28-dienamide?

The IUPAC name of (25Z,28Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexatriaconta-25,28-dienamide (CID 164506467) is (25Z,28Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexatriaconta-25,28-dienamide.

What is the SMILES notation for (25Z,28Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexatriaconta-25,28-dienamide?

The canonical SMILES for (25Z,28Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexatriaconta-25,28-dienamide is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCC.

What is the InChIKey of (25Z,28Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexatriaconta-25,28-dienamide?

The InChIKey is ZRZYYOUKHDHOCK-ZDOBQVKASA-N. The full InChI is InChI=1S/C64H121NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-60(68)65-57(56-72-64-63(71)62(70)61(69)59(55-66)73-64)58(67)53-51-49-47-45-43-41-39-37-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,51,53,57-59,61-64,66-67,69-71H,3-14,16,18-20,23-50,52,54-56H2,1-2H3,(H,65,68)/b17-15-,22-21-,53-51+.

What are the key properties of (25Z,28Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexatriaconta-25,28-dienamide?

(25Z,28Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexatriaconta-25,28-dienamide has a molecular weight of 1032.67 g/mol, XLogP of 16.30, 55 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (25Z,28Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexatriaconta-25,28-dienamide is sourced from PubChem (CID 164506467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).