methyl 9-[(2R,5R)-4-hydroxy-6-(hydroxymethyl)-3-[(8-hydroxyquinoline-2-carbonyl)amino]-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate

C32H46N2O14 — CID 59928129

About methyl 9-[(2R,5R)-4-hydroxy-6-(hydroxymethyl)-3-[(8-hydroxyquinoline-2-carbonyl)amino]-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate

methyl 9-[(2R,5R)-4-hydroxy-6-(hydroxymethyl)-3-[(8-hydroxyquinoline-2-carbonyl)amino]-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate (PubChem CID 59928129) has the molecular formula C32H46N2O14 and a molecular weight of 682.72 g/mol. Its IUPAC name is methyl 9-[(2R,5R)-4-hydroxy-6-(hydroxymethyl)-3-[(8-hydroxyquinoline-2-carbonyl)amino]-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate.

Molecular Properties

• Compound Name: methyl 9-[(2R,5R)-4-hydroxy-6-(hydroxymethyl)-3-[(8-hydroxyquinoline-2-carbonyl)amino]-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
• PubChem CID: 59928129
• Molecular Formula: C32H46N2O14
• Molecular Weight: 682.72 g/mol
• Exact Mass: 682.29
• IUPAC Name: methyl 9-[(2R,5R)-4-hydroxy-6-(hydroxymethyl)-3-[(8-hydroxyquinoline-2-carbonyl)amino]-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
• SMILES: COC(=O)CCCCCCCCO[C@@H]1OC(CO)[C@H](OC2OC(CO)[C@@H](O)C(O)C2O)C(O)C1NC(=O)c1ccc2cccc(O)c2n1
• InChI: InChI=1S/C32H46N2O14/c1-44-22(38)11-6-4-2-3-5-7-14-45-31-24(34-30(43)18-13-12-17-9-8-10-19(37)23(17)33-18)26(40)29(21(16-36)47-31)48-32-28(42)27(41)25(39)20(15-35)46-32/h8-10,12-13,20-21,24-29,31-32,35-37,39-42H,2-7,11,14-16H2,1H3,(H,34,43)/t20?,21?,24?,25-,26?,27?,28?,29+,31-,32?/m1/s1
• InChIKey: BLOLKDOBKNMMBB-KSQMIRFBSA-N
• XLogP: -0.78
• TPSA: 246.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.72
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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,5R)-4-hydroxy-6-(hydroxymethyl)-3-[(8-hydroxyquinoline-2-carbonyl)amino]-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate?

The IUPAC name of methyl 9-[(2R,5R)-4-hydroxy-6-(hydroxymethyl)-3-[(8-hydroxyquinoline-2-carbonyl)amino]-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate (CID 59928129) is methyl 9-[(2R,5R)-4-hydroxy-6-(hydroxymethyl)-3-[(8-hydroxyquinoline-2-carbonyl)amino]-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate.

What is the SMILES notation for methyl 9-[(2R,5R)-4-hydroxy-6-(hydroxymethyl)-3-[(8-hydroxyquinoline-2-carbonyl)amino]-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate?

The canonical SMILES for methyl 9-[(2R,5R)-4-hydroxy-6-(hydroxymethyl)-3-[(8-hydroxyquinoline-2-carbonyl)amino]-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate is COC(=O)CCCCCCCCO[C@@H]1OC(CO)[C@H](OC2OC(CO)[C@@H](O)C(O)C2O)C(O)C1NC(=O)c1ccc2cccc(O)c2n1.

What is the InChIKey of methyl 9-[(2R,5R)-4-hydroxy-6-(hydroxymethyl)-3-[(8-hydroxyquinoline-2-carbonyl)amino]-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate?

The InChIKey is BLOLKDOBKNMMBB-KSQMIRFBSA-N. The full InChI is InChI=1S/C32H46N2O14/c1-44-22(38)11-6-4-2-3-5-7-14-45-31-24(34-30(43)18-13-12-17-9-8-10-19(37)23(17)33-18)26(40)29(21(16-36)47-31)48-32-28(42)27(41)25(39)20(15-35)46-32/h8-10,12-13,20-21,24-29,31-32,35-37,39-42H,2-7,11,14-16H2,1H3,(H,34,43)/t20?,21?,24?,25-,26?,27?,28?,29+,31-,32?/m1/s1.

What are the key properties of methyl 9-[(2R,5R)-4-hydroxy-6-(hydroxymethyl)-3-[(8-hydroxyquinoline-2-carbonyl)amino]-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate?

methyl 9-[(2R,5R)-4-hydroxy-6-(hydroxymethyl)-3-[(8-hydroxyquinoline-2-carbonyl)amino]-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate has a molecular weight of 682.72 g/mol, XLogP of -0.78, 16 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[(2R,5R)-4-hydroxy-6-(hydroxymethyl)-3-[(8-hydroxyquinoline-2-carbonyl)amino]-5-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate is sourced from PubChem (CID 59928129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).