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

C37H65NO13 — CID 165273501

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-hydroxytricosa-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-hydroxytricosa-4,8,12-trien-2-yl]acetamide (PubChem CID 165273501) has the molecular formula C37H65NO13 and a molecular weight of 731.92 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-hydroxytricosa-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-hydroxytricosa-4,8,12-trien-2-yl]acetamide
• PubChem CID: 165273501
• Molecular Formula: C37H65NO13
• Molecular Weight: 731.92 g/mol
• Exact Mass: 731.45
• 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-hydroxytricosa-4,8,12-trien-2-yl]acetamide
• SMILES: CCCCCCCCCC/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/C37H65NO13/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(42)26(38-25(2)41)24-48-36-34(47)32(45)35(29(23-40)50-36)51-37-33(46)31(44)30(43)28(22-39)49-37/h12-13,16-17,20-21,26-37,39-40,42-47H,3-11,14-15,18-19,22-24H2,1-2H3,(H,38,41)/b13-12+,17-16+,21-20+
• InChIKey: PFFIERSSKJXSQF-RINKYCAASA-N
• XLogP: 1.25
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.92
LogP ≤ 5	1.25
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-hydroxytricosa-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-hydroxytricosa-4,8,12-trien-2-yl]acetamide (CID 165273501) 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-hydroxytricosa-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-hydroxytricosa-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-hydroxytricosa-4,8,12-trien-2-yl]acetamide is CCCCCCCCCC/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-hydroxytricosa-4,8,12-trien-2-yl]acetamide?

The InChIKey is PFFIERSSKJXSQF-RINKYCAASA-N. The full InChI is InChI=1S/C37H65NO13/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(42)26(38-25(2)41)24-48-36-34(47)32(45)35(29(23-40)50-36)51-37-33(46)31(44)30(43)28(22-39)49-37/h12-13,16-17,20-21,26-37,39-40,42-47H,3-11,14-15,18-19,22-24H2,1-2H3,(H,38,41)/b13-12+,17-16+,21-20+.

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-hydroxytricosa-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-hydroxytricosa-4,8,12-trien-2-yl]acetamide has a molecular weight of 731.92 g/mol, XLogP of 1.25, 25 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-hydroxytricosa-4,8,12-trien-2-yl]acetamide is sourced from PubChem (CID 165273501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).