(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-hydroxydotriaconta-4,8,12-trien-2-yl]tetracos-13-enamide

C68H125NO13 — CID 165330157

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-hydroxydotriaconta-4,8,12-trien-2-yl]tetracos-13-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-hydroxydotriaconta-4,8,12-trien-2-yl]tetracos-13-enamide (PubChem CID 165330157) has the molecular formula C68H125NO13 and a molecular weight of 1164.74 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-hydroxydotriaconta-4,8,12-trien-2-yl]tetracos-13-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-hydroxydotriaconta-4,8,12-trien-2-yl]tetracos-13-enamide
• PubChem CID: 165330157
• Molecular Formula: C68H125NO13
• Molecular Weight: 1164.74 g/mol
• Exact Mass: 1163.92
• 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-hydroxydotriaconta-4,8,12-trien-2-yl]tetracos-13-enamide
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H125NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-32-33-35-37-39-41-43-45-47-49-51-57(72)56(55-79-67-65(78)63(76)66(59(54-71)81-67)82-68-64(77)62(75)61(74)58(53-70)80-68)69-60(73)52-50-48-46-44-42-40-38-36-34-31-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,33,35,41,43,49,51,56-59,61-68,70-72,74-78H,3-21,23,25-32,34,36-40,42,44-48,50,52-55H2,1-2H3,(H,69,73)/b24-22-,35-33+,43-41+,51-49+
• InChIKey: YPQIBBJMFHVOGO-NZBPZNKJSA-N
• XLogP: 13.12
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 55
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1164.74
LogP ≤ 5	13.12
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-hydroxydotriaconta-4,8,12-trien-2-yl]tetracos-13-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-hydroxydotriaconta-4,8,12-trien-2-yl]tetracos-13-enamide (CID 165330157) 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-hydroxydotriaconta-4,8,12-trien-2-yl]tetracos-13-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-hydroxydotriaconta-4,8,12-trien-2-yl]tetracos-13-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-hydroxydotriaconta-4,8,12-trien-2-yl]tetracos-13-enamide is CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCC.

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-hydroxydotriaconta-4,8,12-trien-2-yl]tetracos-13-enamide?

The InChIKey is YPQIBBJMFHVOGO-NZBPZNKJSA-N. The full InChI is InChI=1S/C68H125NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-32-33-35-37-39-41-43-45-47-49-51-57(72)56(55-79-67-65(78)63(76)66(59(54-71)81-67)82-68-64(77)62(75)61(74)58(53-70)80-68)69-60(73)52-50-48-46-44-42-40-38-36-34-31-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,33,35,41,43,49,51,56-59,61-68,70-72,74-78H,3-21,23,25-32,34,36-40,42,44-48,50,52-55H2,1-2H3,(H,69,73)/b24-22-,35-33+,43-41+,51-49+.

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-hydroxydotriaconta-4,8,12-trien-2-yl]tetracos-13-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-hydroxydotriaconta-4,8,12-trien-2-yl]tetracos-13-enamide has a molecular weight of 1164.74 g/mol, XLogP of 13.12, 55 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-hydroxydotriaconta-4,8,12-trien-2-yl]tetracos-13-enamide is sourced from PubChem (CID 165330157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).