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

C26H45NO25S — CID 91849294

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

(2S,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid (PubChem CID 91849294) has the molecular formula C26H45NO25S and a molecular weight of 803.69 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-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,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
• PubChem CID: 91849294
• Molecular Formula: C26H45NO25S
• Molecular Weight: 803.69 g/mol
• Exact Mass: 803.20
• IUPAC Name: (2S,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-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](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO
• InChI: InChI=1S/C26H45NO25S/c1-6(32)27-7(2-28)18(11(34)8(33)3-29)48-24-14(37)13(36)19(10(5-31)47-24)49-25-16(39)20(12(35)9(4-30)46-25)50-26-17(40)21(52-53(43,44)45)15(38)22(51-26)23(41)42/h7-22,24-26,28-31,33-40H,2-5H2,1H3,(H,27,32)(H,41,42)(H,43,44,45)/t7-,8+,9+,10+,11-,12-,13+,14+,15-,16+,17+,18+,19-,20-,21-,22-,24-,25-,26+/m0/s1
• InChIKey: PUWRFWJLNCWYQH-WZNBXCPDSA-N
• XLogP: -10.05
• TPSA: 428.14 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.69
LogP ≤ 5	-10.05
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

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,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-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,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid (CID 91849294) is (2S,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-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,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-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,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-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](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]3O)[C@H]2O)[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,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid?

The InChIKey is PUWRFWJLNCWYQH-WZNBXCPDSA-N. The full InChI is InChI=1S/C26H45NO25S/c1-6(32)27-7(2-28)18(11(34)8(33)3-29)48-24-14(37)13(36)19(10(5-31)47-24)49-25-16(39)20(12(35)9(4-30)46-25)50-26-17(40)21(52-53(43,44)45)15(38)22(51-26)23(41)42/h7-22,24-26,28-31,33-40H,2-5H2,1H3,(H,27,32)(H,41,42)(H,43,44,45)/t7-,8+,9+,10+,11-,12-,13+,14+,15-,16+,17+,18+,19-,20-,21-,22-,24-,25-,26+/m0/s1.

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

(2S,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid has a molecular weight of 803.69 g/mol, XLogP of -10.05, 17 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 91849294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).