(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytetracos-11-enamide

C51H97NO10 — CID 138246257

About (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytetracos-11-enamide

(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytetracos-11-enamide (PubChem CID 138246257) has the molecular formula C51H97NO10 and a molecular weight of 884.33 g/mol. Its IUPAC name is (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytetracos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytetracos-11-enamide
• PubChem CID: 138246257
• Molecular Formula: C51H97NO10
• Molecular Weight: 884.33 g/mol
• Exact Mass: 883.71
• IUPAC Name: (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytetracos-11-enamide
• SMILES: CCCCCCCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CCCCCCCCCCCC
• InChI: InChI=1S/C51H97NO10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-44(55)50(60)52-42(41-61-51-49(59)48(58)47(57)45(40-53)62-51)46(56)43(54)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h22-23,30,32,42-49,51,53-59H,3-21,24-29,31,33-41H2,1-2H3,(H,52,60)/b23-22-,32-30+
• InChIKey: QPDKDQFEFWFSHQ-HGWLXHHHSA-N
• XLogP: 9.40
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 43
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.33
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytetracos-11-enamide?

The IUPAC name of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytetracos-11-enamide (CID 138246257) is (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytetracos-11-enamide.

What is the SMILES notation for (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytetracos-11-enamide?

The canonical SMILES for (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytetracos-11-enamide is CCCCCCCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytetracos-11-enamide?

The InChIKey is QPDKDQFEFWFSHQ-HGWLXHHHSA-N. The full InChI is InChI=1S/C51H97NO10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-44(55)50(60)52-42(41-61-51-49(59)48(58)47(57)45(40-53)62-51)46(56)43(54)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h22-23,30,32,42-49,51,53-59H,3-21,24-29,31,33-41H2,1-2H3,(H,52,60)/b23-22-,32-30+.

What are the key properties of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytetracos-11-enamide?

(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytetracos-11-enamide has a molecular weight of 884.33 g/mol, XLogP of 9.40, 43 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytetracos-11-enamide is sourced from PubChem (CID 138246257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).