(2S,5R)-5-acetamido-2-[(5R)-3,5-dihydroxy-2-[(3R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[(8-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C43H63N3O22 — CID 59939204

About (2S,5R)-5-acetamido-2-[(5R)-3,5-dihydroxy-2-[(3R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[(8-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

(2S,5R)-5-acetamido-2-[(5R)-3,5-dihydroxy-2-[(3R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[(8-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 59939204) has the molecular formula C43H63N3O22 and a molecular weight of 973.98 g/mol. Its IUPAC name is (2S,5R)-5-acetamido-2-[(5R)-3,5-dihydroxy-2-[(3R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[(8-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-5-acetamido-2-[(5R)-3,5-dihydroxy-2-[(3R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[(8-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 59939204
• Molecular Formula: C43H63N3O22
• Molecular Weight: 973.98 g/mol
• Exact Mass: 973.39
• IUPAC Name: (2S,5R)-5-acetamido-2-[(5R)-3,5-dihydroxy-2-[(3R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[(8-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: COC(=O)CCCCCCCCO[C@@H]1OC(CO)[C@H](O)C(OC2OC(CO)[C@@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1NC(=O)c1ccc2cccc(O)c2n1
• InChI: InChI=1S/C43H63N3O22/c1-20(50)44-30-24(52)16-43(42(60)61,67-37(30)32(55)25(53)17-47)68-38-34(57)27(19-49)65-41(35(38)58)66-36-31(46-39(59)22-14-13-21-10-9-11-23(51)29(21)45-22)40(64-26(18-48)33(36)56)63-15-8-6-4-3-5-7-12-28(54)62-2/h9-11,13-14,24-27,30-38,40-41,47-49,51-53,55-58H,3-8,12,15-19H2,1-2H3,(H,44,50)(H,46,59)(H,60,61)/t24?,25?,26?,27?,30-,31?,32?,33+,34-,35?,36?,37?,38?,40-,41?,43+/m1/s1
• InChIKey: KRNPPXUSKVBGBJ-DXXRGBIVSA-N
• XLogP: -3.60
• TPSA: 392.37 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.98
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-acetamido-2-[(5R)-3,5-dihydroxy-2-[(3R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[(8-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of (2S,5R)-5-acetamido-2-[(5R)-3,5-dihydroxy-2-[(3R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[(8-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 59939204) is (2S,5R)-5-acetamido-2-[(5R)-3,5-dihydroxy-2-[(3R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[(8-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

What is the SMILES notation for (2S,5R)-5-acetamido-2-[(5R)-3,5-dihydroxy-2-[(3R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[(8-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The canonical SMILES for (2S,5R)-5-acetamido-2-[(5R)-3,5-dihydroxy-2-[(3R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[(8-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is COC(=O)CCCCCCCCO[C@@H]1OC(CO)[C@H](O)C(OC2OC(CO)[C@@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1NC(=O)c1ccc2cccc(O)c2n1.

What is the InChIKey of (2S,5R)-5-acetamido-2-[(5R)-3,5-dihydroxy-2-[(3R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[(8-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The InChIKey is KRNPPXUSKVBGBJ-DXXRGBIVSA-N. The full InChI is InChI=1S/C43H63N3O22/c1-20(50)44-30-24(52)16-43(42(60)61,67-37(30)32(55)25(53)17-47)68-38-34(57)27(19-49)65-41(35(38)58)66-36-31(46-39(59)22-14-13-21-10-9-11-23(51)29(21)45-22)40(64-26(18-48)33(36)56)63-15-8-6-4-3-5-7-12-28(54)62-2/h9-11,13-14,24-27,30-38,40-41,47-49,51-53,55-58H,3-8,12,15-19H2,1-2H3,(H,44,50)(H,46,59)(H,60,61)/t24?,25?,26?,27?,30-,31?,32?,33+,34-,35?,36?,37?,38?,40-,41?,43+/m1/s1.

What are the key properties of (2S,5R)-5-acetamido-2-[(5R)-3,5-dihydroxy-2-[(3R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[(8-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

(2S,5R)-5-acetamido-2-[(5R)-3,5-dihydroxy-2-[(3R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[(8-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 973.98 g/mol, XLogP of -3.60, 23 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-acetamido-2-[(5R)-3,5-dihydroxy-2-[(3R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[(8-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 59939204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).