(4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]hexadeca-4,7-dienamide

C52H95NO8 — CID 138282895

About (4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]hexadeca-4,7-dienamide

(4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]hexadeca-4,7-dienamide (PubChem CID 138282895) has the molecular formula C52H95NO8 and a molecular weight of 862.33 g/mol. Its IUPAC name is (4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]hexadeca-4,7-dienamide.

Molecular Properties

• Compound Name: (4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]hexadeca-4,7-dienamide
• PubChem CID: 138282895
• Molecular Formula: C52H95NO8
• Molecular Weight: 862.33 g/mol
• Exact Mass: 861.71
• IUPAC Name: (4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]hexadeca-4,7-dienamide
• SMILES: CCCCCCCC/C=C\C/C=C\CCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-46(55)45(44-60-52-51(59)50(58)49(57)47(43-54)61-52)53-48(56)42-40-38-36-34-32-29-16-14-12-10-8-6-4-2/h29,31-33,36,38-39,41,45-47,49-52,54-55,57-59H,3-28,30,34-35,37,40,42-44H2,1-2H3,(H,53,56)/b32-29-,33-31+,38-36-,41-39+
• InChIKey: VRYFDBHAZBPCBC-HGQQOLDLSA-N
• XLogP: 11.40
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.33
LogP ≤ 5	11.40
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 (4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]hexadeca-4,7-dienamide?

The IUPAC name of (4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]hexadeca-4,7-dienamide (CID 138282895) is (4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]hexadeca-4,7-dienamide.

What is the SMILES notation for (4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]hexadeca-4,7-dienamide?

The canonical SMILES for (4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]hexadeca-4,7-dienamide is CCCCCCCC/C=C\C/C=C\CCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]hexadeca-4,7-dienamide?

The InChIKey is VRYFDBHAZBPCBC-HGQQOLDLSA-N. The full InChI is InChI=1S/C52H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-46(55)45(44-60-52-51(59)50(58)49(57)47(43-54)61-52)53-48(56)42-40-38-36-34-32-29-16-14-12-10-8-6-4-2/h29,31-33,36,38-39,41,45-47,49-52,54-55,57-59H,3-28,30,34-35,37,40,42-44H2,1-2H3,(H,53,56)/b32-29-,33-31+,38-36-,41-39+.

What are the key properties of (4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]hexadeca-4,7-dienamide?

(4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]hexadeca-4,7-dienamide has a molecular weight of 862.33 g/mol, XLogP of 11.40, 42 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]hexadeca-4,7-dienamide is sourced from PubChem (CID 138282895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).