(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-hydroxytriaconta-4,8,12-trien-2-yl]nonadec-9-enamide

C61H111NO13 — CID 165236266

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-hydroxytriaconta-4,8,12-trien-2-yl]nonadec-9-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-hydroxytriaconta-4,8,12-trien-2-yl]nonadec-9-enamide (PubChem CID 165236266) has the molecular formula C61H111NO13 and a molecular weight of 1066.55 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-hydroxytriaconta-4,8,12-trien-2-yl]nonadec-9-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-hydroxytriaconta-4,8,12-trien-2-yl]nonadec-9-enamide
• PubChem CID: 165236266
• Molecular Formula: C61H111NO13
• Molecular Weight: 1066.55 g/mol
• Exact Mass: 1065.81
• 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-hydroxytriaconta-4,8,12-trien-2-yl]nonadec-9-enamide
• SMILES: CCCCCCCCC/C=C\CCCCCCCC(=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/CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H111NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-50(65)49(62-53(66)45-43-41-39-37-35-33-31-20-18-16-14-12-10-8-6-4-2)48-72-60-58(71)56(69)59(52(47-64)74-60)75-61-57(70)55(68)54(67)51(46-63)73-61/h20,28-29,31,34,36,42,44,49-52,54-61,63-65,67-71H,3-19,21-27,30,32-33,35,37-41,43,45-48H2,1-2H3,(H,62,66)/b29-28+,31-20-,36-34+,44-42+
• InChIKey: JNDKRRMPBIAPDS-DWQQTXGRSA-N
• XLogP: 10.39
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 48
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1066.55
LogP ≤ 5	10.39
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-hydroxytriaconta-4,8,12-trien-2-yl]nonadec-9-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-hydroxytriaconta-4,8,12-trien-2-yl]nonadec-9-enamide (CID 165236266) 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-hydroxytriaconta-4,8,12-trien-2-yl]nonadec-9-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-hydroxytriaconta-4,8,12-trien-2-yl]nonadec-9-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-hydroxytriaconta-4,8,12-trien-2-yl]nonadec-9-enamide is CCCCCCCCC/C=C\CCCCCCCC(=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/CCCCCCCCCCCCCCCCC.

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-hydroxytriaconta-4,8,12-trien-2-yl]nonadec-9-enamide?

The InChIKey is JNDKRRMPBIAPDS-DWQQTXGRSA-N. The full InChI is InChI=1S/C61H111NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-50(65)49(62-53(66)45-43-41-39-37-35-33-31-20-18-16-14-12-10-8-6-4-2)48-72-60-58(71)56(69)59(52(47-64)74-60)75-61-57(70)55(68)54(67)51(46-63)73-61/h20,28-29,31,34,36,42,44,49-52,54-61,63-65,67-71H,3-19,21-27,30,32-33,35,37-41,43,45-48H2,1-2H3,(H,62,66)/b29-28+,31-20-,36-34+,44-42+.

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-hydroxytriaconta-4,8,12-trien-2-yl]nonadec-9-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-hydroxytriaconta-4,8,12-trien-2-yl]nonadec-9-enamide has a molecular weight of 1066.55 g/mol, XLogP of 10.39, 48 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-hydroxytriaconta-4,8,12-trien-2-yl]nonadec-9-enamide is sourced from PubChem (CID 165236266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).