2-hydroxy-N-[3-hydroxy-16-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]docosanamide

C46H89NO9 — CID 163114485

About 2-hydroxy-N-[3-hydroxy-16-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]docosanamide

2-hydroxy-N-[3-hydroxy-16-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]docosanamide (PubChem CID 163114485) has the molecular formula C46H89NO9 and a molecular weight of 800.22 g/mol. Its IUPAC name is 2-hydroxy-N-[3-hydroxy-16-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]docosanamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[3-hydroxy-16-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]docosanamide
• PubChem CID: 163114485
• Molecular Formula: C46H89NO9
• Molecular Weight: 800.22 g/mol
• Exact Mass: 799.65
• IUPAC Name: 2-hydroxy-N-[3-hydroxy-16-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]docosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C46H89NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-34-40(50)45(54)47-38(36-55-46-44(53)43(52)42(51)41(35-48)56-46)39(49)33-30-27-24-21-19-18-20-23-26-29-32-37(2)3/h30,33,37-44,46,48-53H,4-29,31-32,34-36H2,1-3H3,(H,47,54)
• InChIKey: VLTXGPMYXTUCEP-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.22
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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 2-hydroxy-N-[3-hydroxy-16-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]docosanamide?

The IUPAC name of 2-hydroxy-N-[3-hydroxy-16-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]docosanamide (CID 163114485) is 2-hydroxy-N-[3-hydroxy-16-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]docosanamide.

What is the SMILES notation for 2-hydroxy-N-[3-hydroxy-16-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]docosanamide?

The canonical SMILES for 2-hydroxy-N-[3-hydroxy-16-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]docosanamide is CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCC(C)C.

What is the InChIKey of 2-hydroxy-N-[3-hydroxy-16-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]docosanamide?

The InChIKey is VLTXGPMYXTUCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H89NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-34-40(50)45(54)47-38(36-55-46-44(53)43(52)42(51)41(35-48)56-46)39(49)33-30-27-24-21-19-18-20-23-26-29-32-37(2)3/h30,33,37-44,46,48-53H,4-29,31-32,34-36H2,1-3H3,(H,47,54).

What are the key properties of 2-hydroxy-N-[3-hydroxy-16-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]docosanamide?

2-hydroxy-N-[3-hydroxy-16-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]docosanamide has a molecular weight of 800.22 g/mol, XLogP of 8.55, 38 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[3-hydroxy-16-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]docosanamide is sourced from PubChem (CID 163114485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).