N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octatriacontanamide

C61H119NO8 — CID 138190447

About N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octatriacontanamide

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octatriacontanamide (PubChem CID 138190447) has the molecular formula C61H119NO8 and a molecular weight of 994.62 g/mol. Its IUPAC name is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octatriacontanamide.

Molecular Properties

• Compound Name: N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octatriacontanamide
• PubChem CID: 138190447
• Molecular Formula: C61H119NO8
• Molecular Weight: 994.62 g/mol
• Exact Mass: 993.89
• IUPAC Name: N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octatriacontanamide
• SMILES: CCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H119NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-57(65)62-54(53-69-61-60(68)59(67)58(66)56(52-63)70-61)55(64)50-48-46-44-42-40-16-14-12-10-8-6-4-2/h48,50,54-56,58-61,63-64,66-68H,3-47,49,51-53H2,1-2H3,(H,62,65)/b50-48+
• InChIKey: JXOSCPXLEPAMJV-ZFBWPEOOSA-N
• XLogP: 15.58
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 54
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.62
LogP ≤ 5	15.58
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-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octatriacontanamide?

The IUPAC name of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octatriacontanamide (CID 138190447) is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octatriacontanamide.

What is the SMILES notation for N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octatriacontanamide?

The canonical SMILES for N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octatriacontanamide is CCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octatriacontanamide?

The InChIKey is JXOSCPXLEPAMJV-ZFBWPEOOSA-N. The full InChI is InChI=1S/C61H119NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-57(65)62-54(53-69-61-60(68)59(67)58(66)56(52-63)70-61)55(64)50-48-46-44-42-40-16-14-12-10-8-6-4-2/h48,50,54-56,58-61,63-64,66-68H,3-47,49,51-53H2,1-2H3,(H,62,65)/b50-48+.

What are the key properties of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octatriacontanamide?

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octatriacontanamide has a molecular weight of 994.62 g/mol, XLogP of 15.58, 54 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octatriacontanamide is sourced from PubChem (CID 138190447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).