N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]hexanamide

C33H59NO8 — CID 164500090

About N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]hexanamide

N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]hexanamide (PubChem CID 164500090) has the molecular formula C33H59NO8 and a molecular weight of 597.83 g/mol. Its IUPAC name is N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]hexanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]hexanamide
• PubChem CID: 164500090
• Molecular Formula: C33H59NO8
• Molecular Weight: 597.83 g/mol
• Exact Mass: 597.42
• IUPAC Name: N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]hexanamide
• SMILES: CCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC
• InChI: InChI=1S/C33H59NO8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22-27(36)26(34-29(37)23-20-6-4-2)25-41-33-32(40)31(39)30(38)28(24-35)42-33/h12-13,16-17,21-22,26-28,30-33,35-36,38-40H,3-11,14-15,18-20,23-25H2,1-2H3,(H,34,37)/b13-12+,17-16+,22-21+
• InChIKey: ZFODRWHRAYLOGZ-UWTBKSSRSA-N
• XLogP: 4.21
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.83
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]hexanamide?

The IUPAC name of N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]hexanamide (CID 164500090) is N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]hexanamide.

What is the SMILES notation for N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]hexanamide?

The canonical SMILES for N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]hexanamide is CCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC.

What is the InChIKey of N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]hexanamide?

The InChIKey is ZFODRWHRAYLOGZ-UWTBKSSRSA-N. The full InChI is InChI=1S/C33H59NO8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22-27(36)26(34-29(37)23-20-6-4-2)25-41-33-32(40)31(39)30(38)28(24-35)42-33/h12-13,16-17,21-22,26-28,30-33,35-36,38-40H,3-11,14-15,18-20,23-25H2,1-2H3,(H,34,37)/b13-12+,17-16+,22-21+.

What are the key properties of N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]hexanamide?

N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]hexanamide has a molecular weight of 597.83 g/mol, XLogP of 4.21, 24 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]hexanamide is sourced from PubChem (CID 164500090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).