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

C46H89NO9 — CID 163114486

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

(2R)-2-hydroxy-N-[(E,2S,3R)-3-hydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]docosanamide (PubChem CID 163114486) has the molecular formula C46H89NO9 and a molecular weight of 800.22 g/mol. Its IUPAC name is (2R)-2-hydroxy-N-[(E,2S,3R)-3-hydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]docosanamide.

Molecular Properties

• Compound Name: (2R)-2-hydroxy-N-[(E,2S,3R)-3-hydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]docosanamide
• PubChem CID: 163114486
• Molecular Formula: C46H89NO9
• Molecular Weight: 800.22 g/mol
• Exact Mass: 799.65
• IUPAC Name: (2R)-2-hydroxy-N-[(E,2S,3R)-3-hydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]docosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCC(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)/b33-30+/t38-,39+,40+,41+,42+,43-,44+,46+/m0/s1
• InChIKey: VLTXGPMYXTUCEP-GOGKHBORSA-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 (2R)-2-hydroxy-N-[(E,2S,3R)-3-hydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]docosanamide?

The IUPAC name of (2R)-2-hydroxy-N-[(E,2S,3R)-3-hydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]docosanamide (CID 163114486) is (2R)-2-hydroxy-N-[(E,2S,3R)-3-hydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]docosanamide.

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

The canonical SMILES for (2R)-2-hydroxy-N-[(E,2S,3R)-3-hydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]docosanamide is CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCC(C)C.

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

The InChIKey is VLTXGPMYXTUCEP-GOGKHBORSA-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)/b33-30+/t38-,39+,40+,41+,42+,43-,44+,46+/m0/s1.

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

(2R)-2-hydroxy-N-[(E,2S,3R)-3-hydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-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 (2R)-2-hydroxy-N-[(E,2S,3R)-3-hydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]docosanamide is sourced from PubChem (CID 163114486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).