N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]acetamide

C32H57NO13 — CID 165248097

About N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]acetamide

N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]acetamide (PubChem CID 165248097) has the molecular formula C32H57NO13 and a molecular weight of 663.80 g/mol. Its IUPAC name is N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]acetamide
• PubChem CID: 165248097
• Molecular Formula: C32H57NO13
• Molecular Weight: 663.80 g/mol
• Exact Mass: 663.38
• IUPAC Name: N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]acetamide
• SMILES: CCCCCCCCC/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/C32H57NO13/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(37)21(33-20(2)36)19-43-31-29(42)27(40)30(24(18-35)45-31)46-32-28(41)26(39)25(38)23(17-34)44-32/h11-12,15-16,21-32,34-35,37-42H,3-10,13-14,17-19H2,1-2H3,(H,33,36)/b12-11+,16-15+
• InChIKey: LIAYFSHKHVIGLV-YBAIQQBHSA-N
• XLogP: -0.47
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.80
LogP ≤ 5	-0.47
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)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]acetamide?

The IUPAC name of N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]acetamide (CID 165248097) is N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]acetamide.

What is the SMILES notation for N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]acetamide?

The canonical SMILES for N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]acetamide is CCCCCCCCC/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)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]acetamide?

The InChIKey is LIAYFSHKHVIGLV-YBAIQQBHSA-N. The full InChI is InChI=1S/C32H57NO13/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(37)21(33-20(2)36)19-43-31-29(42)27(40)30(24(18-35)45-31)46-32-28(41)26(39)25(38)23(17-34)44-32/h11-12,15-16,21-32,34-35,37-42H,3-10,13-14,17-19H2,1-2H3,(H,33,36)/b12-11+,16-15+.

What are the key properties of N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]acetamide?

N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]acetamide has a molecular weight of 663.80 g/mol, XLogP of -0.47, 21 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]acetamide is sourced from PubChem (CID 165248097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).