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-hydroxynonacosa-4,8,12-trien-2-yl]acetamide

C43H77NO13 — CID 165304164

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-hydroxynonacosa-4,8,12-trien-2-yl]acetamide

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-hydroxynonacosa-4,8,12-trien-2-yl]acetamide (PubChem CID 165304164) 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-hydroxynonacosa-4,8,12-trien-2-yl]acetamide.

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-hydroxynonacosa-4,8,12-trien-2-yl]acetamide
• PubChem CID: 165304164
• 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-hydroxynonacosa-4,8,12-trien-2-yl]acetamide
• SMILES: CCCCCCCCCCCCCCCC/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(C)=O
• InChI: InChI=1S/C43H77NO13/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33(48)32(44-31(2)47)30-54-42-40(53)38(51)41(35(29-46)56-42)57-43-39(52)37(50)36(49)34(28-45)55-43/h18-19,22-23,26-27,32-43,45-46,48-53H,3-17,20-21,24-25,28-30H2,1-2H3,(H,44,47)/b19-18+,23-22+,27-26+
• InChIKey: UPVAKWIYEOSVLN-CFIPLFDXSA-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-hydroxynonacosa-4,8,12-trien-2-yl]acetamide?

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-hydroxynonacosa-4,8,12-trien-2-yl]acetamide (CID 165304164) 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-hydroxynonacosa-4,8,12-trien-2-yl]acetamide.

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-hydroxynonacosa-4,8,12-trien-2-yl]acetamide?

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-hydroxynonacosa-4,8,12-trien-2-yl]acetamide is CCCCCCCCCCCCCCCC/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(C)=O.

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-hydroxynonacosa-4,8,12-trien-2-yl]acetamide?

The InChIKey is UPVAKWIYEOSVLN-CFIPLFDXSA-N. The full InChI is InChI=1S/C43H77NO13/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33(48)32(44-31(2)47)30-54-42-40(53)38(51)41(35(29-46)56-42)57-43-39(52)37(50)36(49)34(28-45)55-43/h18-19,22-23,26-27,32-43,45-46,48-53H,3-17,20-21,24-25,28-30H2,1-2H3,(H,44,47)/b19-18+,23-22+,27-26+.

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-hydroxynonacosa-4,8,12-trien-2-yl]acetamide?

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-hydroxynonacosa-4,8,12-trien-2-yl]acetamide 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-hydroxynonacosa-4,8,12-trien-2-yl]acetamide is sourced from PubChem (CID 165304164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).