(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid

C44H75NO38S — CID 91849097

About (2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid

(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid (PubChem CID 91849097) has the molecular formula C44H75NO38S and a molecular weight of 1258.12 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
• PubChem CID: 91849097
• Molecular Formula: C44H75NO38S
• Molecular Weight: 1258.12 g/mol
• Exact Mass: 1257.37
• IUPAC Name: (2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@@H](CO)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)C3O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)[C@H](O)CO
• InChI: InChI=1S/C44H75NO38S/c1-9-17(53)21(57)24(60)39(71-9)81-36-23(59)20(56)14(6-48)73-43(36)78-32-16(8-50)74-41(29(65)34(32)79-42-28(64)33(83-84(68,69)70)27(63)35(80-42)38(66)67)77-31-15(7-49)75-44(76-30(19(55)13(52)5-47)12(4-46)45-11(3)51)37(26(31)62)82-40-25(61)22(58)18(54)10(2)72-40/h9-10,12-37,39-44,46-50,52-65H,4-8H2,1-3H3,(H,45,51)(H,66,67)(H,68,69,70)/t9-,10-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21+,22+,23-,24-,25-,26-,27-,28?,29+,30+,31-,32-,33-,34+,35-,36+,37+,39-,40-,41-,42+,43-,44-/m0/s1
• InChIKey: RHLZRBQDIZESCW-GSXZOZNPSA-N
• XLogP: -14.52
• TPSA: 625.13 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 36
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.12
LogP ≤ 5	-14.52
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid (CID 91849097) is (2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid is CC(=O)N[C@@H](CO)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)C3O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)[C@H](O)CO.

What is the InChIKey of (2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid?

The InChIKey is RHLZRBQDIZESCW-GSXZOZNPSA-N. The full InChI is InChI=1S/C44H75NO38S/c1-9-17(53)21(57)24(60)39(71-9)81-36-23(59)20(56)14(6-48)73-43(36)78-32-16(8-50)74-41(29(65)34(32)79-42-28(64)33(83-84(68,69)70)27(63)35(80-42)38(66)67)77-31-15(7-49)75-44(76-30(19(55)13(52)5-47)12(4-46)45-11(3)51)37(26(31)62)82-40-25(61)22(58)18(54)10(2)72-40/h9-10,12-37,39-44,46-50,52-65H,4-8H2,1-3H3,(H,45,51)(H,66,67)(H,68,69,70)/t9-,10-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21+,22+,23-,24-,25-,26-,27-,28?,29+,30+,31-,32-,33-,34+,35-,36+,37+,39-,40-,41-,42+,43-,44-/m0/s1.

What are the key properties of (2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid?

(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid has a molecular weight of 1258.12 g/mol, XLogP of -14.52, 24 rotatable bonds, 22 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 91849097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).