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-hydroxyheptadeca-4,8,12-trien-2-yl]nonatriacontanamide

C68H127NO13 — CID 165197426

About 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-hydroxyheptadeca-4,8,12-trien-2-yl]nonatriacontanamide

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-hydroxyheptadeca-4,8,12-trien-2-yl]nonatriacontanamide (PubChem CID 165197426) has the molecular formula C68H127NO13 and a molecular weight of 1166.76 g/mol. Its IUPAC name is 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-hydroxyheptadeca-4,8,12-trien-2-yl]nonatriacontanamide.

Molecular Properties

• Compound Name: 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-hydroxyheptadeca-4,8,12-trien-2-yl]nonatriacontanamide
• PubChem CID: 165197426
• Molecular Formula: C68H127NO13
• Molecular Weight: 1166.76 g/mol
• Exact Mass: 1165.93
• IUPAC Name: 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-hydroxyheptadeca-4,8,12-trien-2-yl]nonatriacontanamide
• SMILES: CCCC/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)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H127NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-60(73)69-56(57(72)51-49-47-45-43-41-16-14-12-10-8-6-4-2)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/h10,12,41,43,49,51,56-59,61-68,70-72,74-78H,3-9,11,13-40,42,44-48,50,52-55H2,1-2H3,(H,69,73)/b12-10+,43-41+,51-49+
• InChIKey: COQBJXHXOLEWOJ-CEHCZXEJSA-N
• XLogP: 13.35
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 56
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1166.76
LogP ≤ 5	13.35
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 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-hydroxyheptadeca-4,8,12-trien-2-yl]nonatriacontanamide?

The IUPAC name of 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-hydroxyheptadeca-4,8,12-trien-2-yl]nonatriacontanamide (CID 165197426) is 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-hydroxyheptadeca-4,8,12-trien-2-yl]nonatriacontanamide.

What is the SMILES notation for 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-hydroxyheptadeca-4,8,12-trien-2-yl]nonatriacontanamide?

The canonical SMILES for 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-hydroxyheptadeca-4,8,12-trien-2-yl]nonatriacontanamide is CCCC/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)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 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-hydroxyheptadeca-4,8,12-trien-2-yl]nonatriacontanamide?

The InChIKey is COQBJXHXOLEWOJ-CEHCZXEJSA-N. The full InChI is InChI=1S/C68H127NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-60(73)69-56(57(72)51-49-47-45-43-41-16-14-12-10-8-6-4-2)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/h10,12,41,43,49,51,56-59,61-68,70-72,74-78H,3-9,11,13-40,42,44-48,50,52-55H2,1-2H3,(H,69,73)/b12-10+,43-41+,51-49+.

What are the key properties of 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-hydroxyheptadeca-4,8,12-trien-2-yl]nonatriacontanamide?

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-hydroxyheptadeca-4,8,12-trien-2-yl]nonatriacontanamide has a molecular weight of 1166.76 g/mol, XLogP of 13.35, 56 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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-hydroxyheptadeca-4,8,12-trien-2-yl]nonatriacontanamide is sourced from PubChem (CID 165197426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).