N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]pentatriacontanamide

C56H107NO8 — CID 138306356

About N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]pentatriacontanamide

N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]pentatriacontanamide (PubChem CID 138306356) has the molecular formula C56H107NO8 and a molecular weight of 922.47 g/mol. Its IUPAC name is N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]pentatriacontanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]pentatriacontanamide
• PubChem CID: 138306356
• Molecular Formula: C56H107NO8
• Molecular Weight: 922.47 g/mol
• Exact Mass: 921.80
• IUPAC Name: N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]pentatriacontanamide
• SMILES: CCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H107NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-52(60)57-49(48-64-56-55(63)54(62)53(61)51(47-58)65-56)50(59)45-43-41-39-37-14-12-10-8-6-4-2/h14,37,43,45,49-51,53-56,58-59,61-63H,3-13,15-36,38-42,44,46-48H2,1-2H3,(H,57,60)/b37-14+,45-43+
• InChIKey: YMVNNTZYQTXFJQ-PEISHUQGSA-N
• XLogP: 13.40
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 48
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.47
LogP ≤ 5	13.40
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)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]pentatriacontanamide?

The IUPAC name of N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]pentatriacontanamide (CID 138306356) is N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]pentatriacontanamide.

What is the SMILES notation for N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]pentatriacontanamide?

The canonical SMILES for N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]pentatriacontanamide is CCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]pentatriacontanamide?

The InChIKey is YMVNNTZYQTXFJQ-PEISHUQGSA-N. The full InChI is InChI=1S/C56H107NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-52(60)57-49(48-64-56-55(63)54(62)53(61)51(47-58)65-56)50(59)45-43-41-39-37-14-12-10-8-6-4-2/h14,37,43,45,49-51,53-56,58-59,61-63H,3-13,15-36,38-42,44,46-48H2,1-2H3,(H,57,60)/b37-14+,45-43+.

What are the key properties of N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]pentatriacontanamide?

N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]pentatriacontanamide has a molecular weight of 922.47 g/mol, XLogP of 13.40, 48 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]pentatriacontanamide is sourced from PubChem (CID 138306356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).