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-hydroxytetracosa-4,8,12-trien-2-yl]heptanamide

C43H77NO13 — CID 165261837

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-hydroxytetracosa-4,8,12-trien-2-yl]heptanamide

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-hydroxytetracosa-4,8,12-trien-2-yl]heptanamide (PubChem CID 165261837) has the molecular formula C43H77NO13 and a molecular weight of 816.08 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-hydroxytetracosa-4,8,12-trien-2-yl]heptanamide.

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-hydroxytetracosa-4,8,12-trien-2-yl]heptanamide
• PubChem CID: 165261837
• Molecular Formula: C43H77NO13
• Molecular Weight: 816.08 g/mol
• Exact Mass: 815.54
• 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-hydroxytetracosa-4,8,12-trien-2-yl]heptanamide
• SMILES: CCCCCCCCCCC/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)CCCCCC
• InChI: InChI=1S/C43H77NO13/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-32(47)31(44-35(48)27-25-8-6-4-2)30-54-42-40(53)38(51)41(34(29-46)56-42)57-43-39(52)37(50)36(49)33(28-45)55-43/h16-17,20-21,24,26,31-34,36-43,45-47,49-53H,3-15,18-19,22-23,25,27-30H2,1-2H3,(H,44,48)/b17-16+,21-20+,26-24+
• InChIKey: NKQKWDJGDOIVLH-UBLUVFEYSA-N
• XLogP: 3.59
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.08
LogP ≤ 5	3.59
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-hydroxytetracosa-4,8,12-trien-2-yl]heptanamide?

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-hydroxytetracosa-4,8,12-trien-2-yl]heptanamide (CID 165261837) 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-hydroxytetracosa-4,8,12-trien-2-yl]heptanamide.

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-hydroxytetracosa-4,8,12-trien-2-yl]heptanamide?

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-hydroxytetracosa-4,8,12-trien-2-yl]heptanamide is CCCCCCCCCCC/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)CCCCCC.

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-hydroxytetracosa-4,8,12-trien-2-yl]heptanamide?

The InChIKey is NKQKWDJGDOIVLH-UBLUVFEYSA-N. The full InChI is InChI=1S/C43H77NO13/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-32(47)31(44-35(48)27-25-8-6-4-2)30-54-42-40(53)38(51)41(34(29-46)56-42)57-43-39(52)37(50)36(49)33(28-45)55-43/h16-17,20-21,24,26,31-34,36-43,45-47,49-53H,3-15,18-19,22-23,25,27-30H2,1-2H3,(H,44,48)/b17-16+,21-20+,26-24+.

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-hydroxytetracosa-4,8,12-trien-2-yl]heptanamide?

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-hydroxytetracosa-4,8,12-trien-2-yl]heptanamide has a molecular weight of 816.08 g/mol, XLogP of 3.59, 31 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-hydroxytetracosa-4,8,12-trien-2-yl]heptanamide is sourced from PubChem (CID 165261837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).