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-hydroxypentadeca-4,8,12-trien-2-yl]dotriacontanamide

C59H109NO13 — CID 165215692

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-hydroxypentadeca-4,8,12-trien-2-yl]dotriacontanamide

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-hydroxypentadeca-4,8,12-trien-2-yl]dotriacontanamide (PubChem CID 165215692) has the molecular formula C59H109NO13 and a molecular weight of 1040.51 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-hydroxypentadeca-4,8,12-trien-2-yl]dotriacontanamide.

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-hydroxypentadeca-4,8,12-trien-2-yl]dotriacontanamide
• PubChem CID: 165215692
• Molecular Formula: C59H109NO13
• Molecular Weight: 1040.51 g/mol
• Exact Mass: 1039.79
• 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-hydroxypentadeca-4,8,12-trien-2-yl]dotriacontanamide
• SMILES: CC/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)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H109NO13/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-51(64)60-47(48(63)42-40-38-36-34-14-12-10-8-6-4-2)46-70-58-56(69)54(67)57(50(45-62)72-58)73-59-55(68)53(66)52(65)49(44-61)71-59/h6,8,14,34,40,42,47-50,52-59,61-63,65-69H,3-5,7,9-13,15-33,35-39,41,43-46H2,1-2H3,(H,60,64)/b8-6+,34-14+,42-40+
• InChIKey: GJNFYBFGBZVBCV-RUBNTNAGSA-N
• XLogP: 9.83
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 47
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1040.51
LogP ≤ 5	9.83
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-hydroxypentadeca-4,8,12-trien-2-yl]dotriacontanamide?

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-hydroxypentadeca-4,8,12-trien-2-yl]dotriacontanamide (CID 165215692) 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-hydroxypentadeca-4,8,12-trien-2-yl]dotriacontanamide.

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-hydroxypentadeca-4,8,12-trien-2-yl]dotriacontanamide?

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-hydroxypentadeca-4,8,12-trien-2-yl]dotriacontanamide is CC/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)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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-hydroxypentadeca-4,8,12-trien-2-yl]dotriacontanamide?

The InChIKey is GJNFYBFGBZVBCV-RUBNTNAGSA-N. The full InChI is InChI=1S/C59H109NO13/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-51(64)60-47(48(63)42-40-38-36-34-14-12-10-8-6-4-2)46-70-58-56(69)54(67)57(50(45-62)72-58)73-59-55(68)53(66)52(65)49(44-61)71-59/h6,8,14,34,40,42,47-50,52-59,61-63,65-69H,3-5,7,9-13,15-33,35-39,41,43-46H2,1-2H3,(H,60,64)/b8-6+,34-14+,42-40+.

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-hydroxypentadeca-4,8,12-trien-2-yl]dotriacontanamide?

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-hydroxypentadeca-4,8,12-trien-2-yl]dotriacontanamide has a molecular weight of 1040.51 g/mol, XLogP of 9.83, 47 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-hydroxypentadeca-4,8,12-trien-2-yl]dotriacontanamide is sourced from PubChem (CID 165215692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).