(Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8,12-trien-2-yl]dotriacont-21-enamide

C66H121NO13 — CID 165261973

About (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8,12-trien-2-yl]dotriacont-21-enamide

(Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8,12-trien-2-yl]dotriacont-21-enamide (PubChem CID 165261973) has the molecular formula C66H121NO13 and a molecular weight of 1136.69 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8,12-trien-2-yl]dotriacont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8,12-trien-2-yl]dotriacont-21-enamide
• PubChem CID: 165261973
• Molecular Formula: C66H121NO13
• Molecular Weight: 1136.69 g/mol
• Exact Mass: 1135.88
• IUPAC Name: (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8,12-trien-2-yl]dotriacont-21-enamide
• SMILES: CCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C66H121NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-58(71)67-54(55(70)49-47-45-43-41-39-37-35-33-20-18-16-14-12-10-8-6-4-2)53-77-65-63(76)61(74)64(57(52-69)79-65)80-66-62(75)60(73)59(72)56(51-68)78-66/h20-22,33,39,41,47,49,54-57,59-66,68-70,72-76H,3-19,23-32,34-38,40,42-46,48,50-53H2,1-2H3,(H,67,71)/b22-21-,33-20+,41-39+,49-47+
• InChIKey: NLFGTPYFGMYTIX-CWCGAVOHSA-N
• XLogP: 12.34
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 53
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1136.69
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8,12-trien-2-yl]dotriacont-21-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8,12-trien-2-yl]dotriacont-21-enamide (CID 165261973) is (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8,12-trien-2-yl]dotriacont-21-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8,12-trien-2-yl]dotriacont-21-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8,12-trien-2-yl]dotriacont-21-enamide is CCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8,12-trien-2-yl]dotriacont-21-enamide?

The InChIKey is NLFGTPYFGMYTIX-CWCGAVOHSA-N. The full InChI is InChI=1S/C66H121NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-58(71)67-54(55(70)49-47-45-43-41-39-37-35-33-20-18-16-14-12-10-8-6-4-2)53-77-65-63(76)61(74)64(57(52-69)79-65)80-66-62(75)60(73)59(72)56(51-68)78-66/h20-22,33,39,41,47,49,54-57,59-66,68-70,72-76H,3-19,23-32,34-38,40,42-46,48,50-53H2,1-2H3,(H,67,71)/b22-21-,33-20+,41-39+,49-47+.

What are the key properties of (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8,12-trien-2-yl]dotriacont-21-enamide?

(Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8,12-trien-2-yl]dotriacont-21-enamide has a molecular weight of 1136.69 g/mol, XLogP of 12.34, 53 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8,12-trien-2-yl]dotriacont-21-enamide is sourced from PubChem (CID 165261973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).