(2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-5-[(5-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C49H73N3O26 — CID 135484200

About (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-5-[(5-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-5-[(5-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 135484200) has the molecular formula C49H73N3O26 and a molecular weight of 1120.12 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-5-[(5-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-5-[(5-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 135484200
• Molecular Formula: C49H73N3O26
• Molecular Weight: 1120.12 g/mol
• Exact Mass: 1119.45
• IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-5-[(5-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(=O)c1ccc2c(O)cccc2n1
• InChI: InChI=1S/C49H73N3O26/c1-21-34(61)37(64)38(65)46(72-21)76-42-33(52-44(67)25-15-14-23-24(51-25)11-10-12-26(23)57)45(71-16-9-7-5-4-6-8-13-31(60)70-3)74-30(20-55)40(42)75-47-39(66)43(36(63)29(19-54)73-47)78-49(48(68)69)17-27(58)32(50-22(2)56)41(77-49)35(62)28(59)18-53/h10-12,14-15,21,27-30,32-43,45-47,53-55,57-59,61-66H,4-9,13,16-20H2,1-3H3,(H,50,56)(H,52,67)(H,68,69)/t21-,27-,28+,29+,30+,32+,33+,34+,35+,36-,37+,38-,39+,40+,41+,42+,43-,45+,46-,47+,49-/m0/s1
• InChIKey: APHSZQJKNCSUNE-NOPPYQOSSA-N
• XLogP: -4.75
• TPSA: 451.29 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.12
LogP ≤ 5	-4.75
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-5-[(5-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-5-[(5-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 135484200) is (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-5-[(5-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-5-[(5-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-5-[(5-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(=O)c1ccc2c(O)cccc2n1.

What is the InChIKey of (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-5-[(5-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is APHSZQJKNCSUNE-NOPPYQOSSA-N. The full InChI is InChI=1S/C49H73N3O26/c1-21-34(61)37(64)38(65)46(72-21)76-42-33(52-44(67)25-15-14-23-24(51-25)11-10-12-26(23)57)45(71-16-9-7-5-4-6-8-13-31(60)70-3)74-30(20-55)40(42)75-47-39(66)43(36(63)29(19-54)73-47)78-49(48(68)69)17-27(58)32(50-22(2)56)41(77-49)35(62)28(59)18-53/h10-12,14-15,21,27-30,32-43,45-47,53-55,57-59,61-66H,4-9,13,16-20H2,1-3H3,(H,50,56)(H,52,67)(H,68,69)/t21-,27-,28+,29+,30+,32+,33+,34+,35+,36-,37+,38-,39+,40+,41+,42+,43-,45+,46-,47+,49-/m0/s1.

What are the key properties of (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-5-[(5-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-5-[(5-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1120.12 g/mol, XLogP of -4.75, 25 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-5-[(5-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 135484200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).