methyl 9-[(2R,5S)-3-[(5-fluoro-2-hydroxybenzoyl)amino]-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxynonanoate

C24H36FNO9 — CID 91298649

About methyl 9-[(2R,5S)-3-[(5-fluoro-2-hydroxybenzoyl)amino]-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxynonanoate

methyl 9-[(2R,5S)-3-[(5-fluoro-2-hydroxybenzoyl)amino]-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxynonanoate (PubChem CID 91298649) has the molecular formula C24H36FNO9 and a molecular weight of 501.55 g/mol. Its IUPAC name is methyl 9-[(2R,5S)-3-[(5-fluoro-2-hydroxybenzoyl)amino]-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxynonanoate.

Molecular Properties

• Compound Name: methyl 9-[(2R,5S)-3-[(5-fluoro-2-hydroxybenzoyl)amino]-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxynonanoate
• PubChem CID: 91298649
• Molecular Formula: C24H36FNO9
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.24
• IUPAC Name: methyl 9-[(2R,5S)-3-[(5-fluoro-2-hydroxybenzoyl)amino]-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxynonanoate
• SMILES: COC(=O)CCCCCCCCO[C@@H]1OC(CO)[C@@H](O)C(OC)C1NC(=O)c1cc(F)ccc1O
• InChI: InChI=1S/C24H36FNO9/c1-32-19(29)9-7-5-3-4-6-8-12-34-24-20(22(33-2)21(30)18(14-27)35-24)26-23(31)16-13-15(25)10-11-17(16)28/h10-11,13,18,20-22,24,27-28,30H,3-9,12,14H2,1-2H3,(H,26,31)/t18?,20?,21-,22?,24-/m1/s1
• InChIKey: BPCGJOOPXJONHL-RFSXTQOXSA-N
• XLogP: 1.64
• TPSA: 143.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(2R,5S)-3-[(5-fluoro-2-hydroxybenzoyl)amino]-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxynonanoate?

The IUPAC name of methyl 9-[(2R,5S)-3-[(5-fluoro-2-hydroxybenzoyl)amino]-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxynonanoate (CID 91298649) is methyl 9-[(2R,5S)-3-[(5-fluoro-2-hydroxybenzoyl)amino]-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxynonanoate.

What is the SMILES notation for methyl 9-[(2R,5S)-3-[(5-fluoro-2-hydroxybenzoyl)amino]-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxynonanoate?

The canonical SMILES for methyl 9-[(2R,5S)-3-[(5-fluoro-2-hydroxybenzoyl)amino]-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxynonanoate is COC(=O)CCCCCCCCO[C@@H]1OC(CO)[C@@H](O)C(OC)C1NC(=O)c1cc(F)ccc1O.

What is the InChIKey of methyl 9-[(2R,5S)-3-[(5-fluoro-2-hydroxybenzoyl)amino]-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxynonanoate?

The InChIKey is BPCGJOOPXJONHL-RFSXTQOXSA-N. The full InChI is InChI=1S/C24H36FNO9/c1-32-19(29)9-7-5-3-4-6-8-12-34-24-20(22(33-2)21(30)18(14-27)35-24)26-23(31)16-13-15(25)10-11-17(16)28/h10-11,13,18,20-22,24,27-28,30H,3-9,12,14H2,1-2H3,(H,26,31)/t18?,20?,21-,22?,24-/m1/s1.

What are the key properties of methyl 9-[(2R,5S)-3-[(5-fluoro-2-hydroxybenzoyl)amino]-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxynonanoate?

methyl 9-[(2R,5S)-3-[(5-fluoro-2-hydroxybenzoyl)amino]-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxynonanoate has a molecular weight of 501.55 g/mol, XLogP of 1.64, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[(2R,5S)-3-[(5-fluoro-2-hydroxybenzoyl)amino]-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxynonanoate is sourced from PubChem (CID 91298649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).