(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-hydroxytetradecan-2-yl]docos-13-enamide

C54H101NO18 — CID 165246106

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-hydroxytetradecan-2-yl]docos-13-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-hydroxytetradecan-2-yl]docos-13-enamide (PubChem CID 165246106) has the molecular formula C54H101NO18 and a molecular weight of 1052.39 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-hydroxytetradecan-2-yl]docos-13-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-hydroxytetradecan-2-yl]docos-13-enamide
• PubChem CID: 165246106
• Molecular Formula: C54H101NO18
• Molecular Weight: 1052.39 g/mol
• Exact Mass: 1051.70
• 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-hydroxytetradecan-2-yl]docos-13-enamide
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCC
• InChI: InChI=1S/C54H101NO18/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-42(60)55-37(38(59)31-29-27-25-23-12-10-8-6-4-2)36-68-52-48(66)45(63)50(40(34-57)70-52)73-54-49(67)46(64)51(41(35-58)71-54)72-53-47(65)44(62)43(61)39(33-56)69-53/h15-16,37-41,43-54,56-59,61-67H,3-14,17-36H2,1-2H3,(H,55,60)/b16-15-
• InChIKey: LAAXYDOJTUWQNS-NXVVXOECSA-N
• XLogP: 3.82
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 41
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.39
LogP ≤ 5	3.82
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-hydroxytetradecan-2-yl]docos-13-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-hydroxytetradecan-2-yl]docos-13-enamide (CID 165246106) 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-hydroxytetradecan-2-yl]docos-13-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-hydroxytetradecan-2-yl]docos-13-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-hydroxytetradecan-2-yl]docos-13-enamide is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCC.

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-hydroxytetradecan-2-yl]docos-13-enamide?

The InChIKey is LAAXYDOJTUWQNS-NXVVXOECSA-N. The full InChI is InChI=1S/C54H101NO18/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-42(60)55-37(38(59)31-29-27-25-23-12-10-8-6-4-2)36-68-52-48(66)45(63)50(40(34-57)70-52)73-54-49(67)46(64)51(41(35-58)71-54)72-53-47(65)44(62)43(61)39(33-56)69-53/h15-16,37-41,43-54,56-59,61-67H,3-14,17-36H2,1-2H3,(H,55,60)/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-hydroxytetradecan-2-yl]docos-13-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-hydroxytetradecan-2-yl]docos-13-enamide has a molecular weight of 1052.39 g/mol, XLogP of 3.82, 41 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-hydroxytetradecan-2-yl]docos-13-enamide is sourced from PubChem (CID 165246106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).