(Z)-N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]dotetracont-31-enamide

C88H163NO18 — CID 165251488

About (Z)-N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]dotetracont-31-enamide

(Z)-N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]dotetracont-31-enamide (PubChem CID 165251488) has the molecular formula C88H163NO18 and a molecular weight of 1523.26 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]dotetracont-31-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]dotetracont-31-enamide
• PubChem CID: 165251488
• Molecular Formula: C88H163NO18
• Molecular Weight: 1523.26 g/mol
• Exact Mass: 1522.19
• IUPAC Name: (Z)-N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]dotetracont-31-enamide
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCC
• InChI: InChI=1S/C88H163NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-76(94)89-71(72(93)65-63-61-59-57-55-53-51-49-47-45-43-26-24-22-20-18-16-14-12-10-8-6-4-2)70-102-86-82(100)79(97)84(74(68-91)104-86)107-88-83(101)80(98)85(75(69-92)105-88)106-87-81(99)78(96)77(95)73(67-90)103-87/h21,23,47,49,55,57,63,65,71-75,77-88,90-93,95-101H,3-20,22,24-46,48,50-54,56,58-62,64,66-70H2,1-2H3,(H,89,94)/b23-21-,49-47+,57-55+,65-63+
• InChIKey: LVMMBHVOJAWYFO-NEDJLQCASA-N
• XLogP: 16.41
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 72
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1523.26
LogP ≤ 5	16.41
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-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]dotetracont-31-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]dotetracont-31-enamide (CID 165251488) is (Z)-N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]dotetracont-31-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]dotetracont-31-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]dotetracont-31-enamide is CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]dotetracont-31-enamide?

The InChIKey is LVMMBHVOJAWYFO-NEDJLQCASA-N. The full InChI is InChI=1S/C88H163NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-76(94)89-71(72(93)65-63-61-59-57-55-53-51-49-47-45-43-26-24-22-20-18-16-14-12-10-8-6-4-2)70-102-86-82(100)79(97)84(74(68-91)104-86)107-88-83(101)80(98)85(75(69-92)105-88)106-87-81(99)78(96)77(95)73(67-90)103-87/h21,23,47,49,55,57,63,65,71-75,77-88,90-93,95-101H,3-20,22,24-46,48,50-54,56,58-62,64,66-70H2,1-2H3,(H,89,94)/b23-21-,49-47+,57-55+,65-63+.

What are the key properties of (Z)-N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]dotetracont-31-enamide?

(Z)-N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]dotetracont-31-enamide has a molecular weight of 1523.26 g/mol, XLogP of 16.41, 72 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E,12E)-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-hydroxyoctacosa-4,8,12-trien-2-yl]dotetracont-31-enamide is sourced from PubChem (CID 165251488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).