(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxynonacos-14-enamide

C49H93NO10 — CID 138134645

About (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxynonacos-14-enamide

(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxynonacos-14-enamide (PubChem CID 138134645) has the molecular formula C49H93NO10 and a molecular weight of 856.28 g/mol. Its IUPAC name is (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxynonacos-14-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxynonacos-14-enamide
• PubChem CID: 138134645
• Molecular Formula: C49H93NO10
• Molecular Weight: 856.28 g/mol
• Exact Mass: 855.68
• IUPAC Name: (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxynonacos-14-enamide
• SMILES: CCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C49H93NO10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-42(53)48(58)50-40(39-59-49-47(57)46(56)45(55)43(38-51)60-49)44(54)41(52)36-34-32-30-12-10-8-6-4-2/h12,21-22,30,40-47,49,51-57H,3-11,13-20,23-29,31-39H2,1-2H3,(H,50,58)/b22-21-,30-12+
• InChIKey: CGKQCKGUCUNZRT-WIFQVWEASA-N
• XLogP: 8.62
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.28
LogP ≤ 5	8.62
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]oxytetradec-8-en-2-yl]-2-hydroxynonacos-14-enamide?

The IUPAC name of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxynonacos-14-enamide (CID 138134645) is (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxynonacos-14-enamide.

What is the SMILES notation for (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxynonacos-14-enamide?

The canonical SMILES for (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxynonacos-14-enamide is CCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxynonacos-14-enamide?

The InChIKey is CGKQCKGUCUNZRT-WIFQVWEASA-N. The full InChI is InChI=1S/C49H93NO10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-42(53)48(58)50-40(39-59-49-47(57)46(56)45(55)43(38-51)60-49)44(54)41(52)36-34-32-30-12-10-8-6-4-2/h12,21-22,30,40-47,49,51-57H,3-11,13-20,23-29,31-39H2,1-2H3,(H,50,58)/b22-21-,30-12+.

What are the key properties of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxynonacos-14-enamide?

(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxynonacos-14-enamide has a molecular weight of 856.28 g/mol, XLogP of 8.62, 41 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]oxytetradec-8-en-2-yl]-2-hydroxynonacos-14-enamide is sourced from PubChem (CID 138134645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).