methyl 9-[(2R,5S)-6-(hydroxymethyl)-3-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-4-methoxy-5-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxynonanoate

C33H48N2O14 — CID 91250637

About methyl 9-[(2R,5S)-6-(hydroxymethyl)-3-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-4-methoxy-5-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxynonanoate

methyl 9-[(2R,5S)-6-(hydroxymethyl)-3-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-4-methoxy-5-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxynonanoate (PubChem CID 91250637) has the molecular formula C33H48N2O14 and a molecular weight of 696.75 g/mol. Its IUPAC name is methyl 9-[(2R,5S)-6-(hydroxymethyl)-3-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-4-methoxy-5-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxynonanoate.

Molecular Properties

• Compound Name: methyl 9-[(2R,5S)-6-(hydroxymethyl)-3-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-4-methoxy-5-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxynonanoate
• PubChem CID: 91250637
• Molecular Formula: C33H48N2O14
• Molecular Weight: 696.75 g/mol
• Exact Mass: 696.31
• IUPAC Name: methyl 9-[(2R,5S)-6-(hydroxymethyl)-3-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-4-methoxy-5-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxynonanoate
• SMILES: COC(=O)CCCCCCCCO[C@@H]1OC(CO)[C@@H](OC2OC(C)[C@@H](O)C(O)C2O)C(OC)C1NC(=O)c1cc(=O)c2cccc(O)c2[nH]1
• InChI: InChI=1S/C33H48N2O14/c1-17-26(40)27(41)28(42)33(47-17)49-29-22(16-36)48-32(46-14-9-7-5-4-6-8-13-23(39)44-2)25(30(29)45-3)35-31(43)19-15-21(38)18-11-10-12-20(37)24(18)34-19/h10-12,15,17,22,25-30,32-33,36-37,40-42H,4-9,13-14,16H2,1-3H3,(H,34,38)(H,35,43)/t17?,22?,25?,26-,27?,28?,29-,30?,32-,33?/m1/s1
• InChIKey: QEMJXVIXVHUJSU-MHVLGXBNSA-N
• XLogP: 0.20
• TPSA: 235.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.75
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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)-6-(hydroxymethyl)-3-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-4-methoxy-5-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxynonanoate?

The IUPAC name of methyl 9-[(2R,5S)-6-(hydroxymethyl)-3-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-4-methoxy-5-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxynonanoate (CID 91250637) is methyl 9-[(2R,5S)-6-(hydroxymethyl)-3-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-4-methoxy-5-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxynonanoate.

What is the SMILES notation for methyl 9-[(2R,5S)-6-(hydroxymethyl)-3-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-4-methoxy-5-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxynonanoate?

The canonical SMILES for methyl 9-[(2R,5S)-6-(hydroxymethyl)-3-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-4-methoxy-5-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxynonanoate is COC(=O)CCCCCCCCO[C@@H]1OC(CO)[C@@H](OC2OC(C)[C@@H](O)C(O)C2O)C(OC)C1NC(=O)c1cc(=O)c2cccc(O)c2[nH]1.

What is the InChIKey of methyl 9-[(2R,5S)-6-(hydroxymethyl)-3-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-4-methoxy-5-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxynonanoate?

The InChIKey is QEMJXVIXVHUJSU-MHVLGXBNSA-N. The full InChI is InChI=1S/C33H48N2O14/c1-17-26(40)27(41)28(42)33(47-17)49-29-22(16-36)48-32(46-14-9-7-5-4-6-8-13-23(39)44-2)25(30(29)45-3)35-31(43)19-15-21(38)18-11-10-12-20(37)24(18)34-19/h10-12,15,17,22,25-30,32-33,36-37,40-42H,4-9,13-14,16H2,1-3H3,(H,34,38)(H,35,43)/t17?,22?,25?,26-,27?,28?,29-,30?,32-,33?/m1/s1.

What are the key properties of methyl 9-[(2R,5S)-6-(hydroxymethyl)-3-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-4-methoxy-5-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxynonanoate?

methyl 9-[(2R,5S)-6-(hydroxymethyl)-3-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-4-methoxy-5-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxynonanoate has a molecular weight of 696.75 g/mol, XLogP of 0.20, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[(2R,5S)-6-(hydroxymethyl)-3-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-4-methoxy-5-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxynonanoate is sourced from PubChem (CID 91250637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).