(Z)-N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytridecan-2-yl]octadec-9-enamide

C49H91NO18 — CID 165273973

About (Z)-N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytridecan-2-yl]octadec-9-enamide

(Z)-N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytridecan-2-yl]octadec-9-enamide (PubChem CID 165273973) has the molecular formula C49H91NO18 and a molecular weight of 982.26 g/mol. Its IUPAC name is (Z)-N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytridecan-2-yl]octadec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytridecan-2-yl]octadec-9-enamide
• PubChem CID: 165273973
• Molecular Formula: C49H91NO18
• Molecular Weight: 982.26 g/mol
• Exact Mass: 981.62
• IUPAC Name: (Z)-N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytridecan-2-yl]octadec-9-enamide
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCC
• InChI: InChI=1S/C49H91NO18/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-37(55)50-32(33(54)26-24-22-20-12-10-8-6-4-2)31-63-47-43(61)40(58)45(35(29-52)65-47)68-49-44(62)41(59)46(36(30-53)66-49)67-48-42(60)39(57)38(56)34(28-51)64-48/h15-16,32-36,38-49,51-54,56-62H,3-14,17-31H2,1-2H3,(H,50,55)/b16-15-
• InChIKey: PHCILNPOXMETIZ-NXVVXOECSA-N
• XLogP: 1.87
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 36
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.26
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

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-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytridecan-2-yl]octadec-9-enamide?

The IUPAC name of (Z)-N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytridecan-2-yl]octadec-9-enamide (CID 165273973) is (Z)-N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytridecan-2-yl]octadec-9-enamide.

What is the SMILES notation for (Z)-N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytridecan-2-yl]octadec-9-enamide?

The canonical SMILES for (Z)-N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytridecan-2-yl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCC.

What is the InChIKey of (Z)-N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytridecan-2-yl]octadec-9-enamide?

The InChIKey is PHCILNPOXMETIZ-NXVVXOECSA-N. The full InChI is InChI=1S/C49H91NO18/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-37(55)50-32(33(54)26-24-22-20-12-10-8-6-4-2)31-63-47-43(61)40(58)45(35(29-52)65-47)68-49-44(62)41(59)46(36(30-53)66-49)67-48-42(60)39(57)38(56)34(28-51)64-48/h15-16,32-36,38-49,51-54,56-62H,3-14,17-31H2,1-2H3,(H,50,55)/b16-15-.

What are the key properties of (Z)-N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytridecan-2-yl]octadec-9-enamide?

(Z)-N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytridecan-2-yl]octadec-9-enamide has a molecular weight of 982.26 g/mol, XLogP of 1.87, 36 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytridecan-2-yl]octadec-9-enamide is sourced from PubChem (CID 165273973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).