sulfo (2S,3S,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-sulfooxyoxane-2-carboxylate

C14H23NO18S2 — CID 23654299

About sulfo (2S,3S,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-sulfooxyoxane-2-carboxylate

sulfo (2S,3S,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-sulfooxyoxane-2-carboxylate (PubChem CID 23654299) has the molecular formula C14H23NO18S2 and a molecular weight of 557.46 g/mol. Its IUPAC name is sulfo (2S,3S,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-sulfooxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: sulfo (2S,3S,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-sulfooxyoxane-2-carboxylate
• PubChem CID: 23654299
• Molecular Formula: C14H23NO18S2
• Molecular Weight: 557.46 g/mol
• Exact Mass: 557.04
• IUPAC Name: sulfo (2S,3S,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-sulfooxyoxane-2-carboxylate
• SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](C(=O)OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1O
• InChI: InChI=1S/C14H23NO18S2/c1-3(17)15-5-6(18)9(4(2-16)29-12(5)21)30-14-8(20)7(19)10(32-34(23,24)25)11(31-14)13(22)33-35(26,27)28/h4-12,14,16,18-21H,2H2,1H3,(H,15,17)(H,23,24,25)(H,26,27,28)/t4-,5-,6-,7-,8-,9+,10+,11+,12+,14+/m1/s1
• InChIKey: KYKLHVAKSBNDQG-DRMAOPEPSA-N
• XLogP: -6.07
• TPSA: 302.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	557.46
LogP ≤ 5	-6.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sulfo (2S,3S,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-sulfooxyoxane-2-carboxylate?

The IUPAC name of sulfo (2S,3S,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-sulfooxyoxane-2-carboxylate (CID 23654299) is sulfo (2S,3S,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-sulfooxyoxane-2-carboxylate.

What is the SMILES notation for sulfo (2S,3S,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-sulfooxyoxane-2-carboxylate?

The canonical SMILES for sulfo (2S,3S,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-sulfooxyoxane-2-carboxylate is CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](C(=O)OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1O.

What is the InChIKey of sulfo (2S,3S,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-sulfooxyoxane-2-carboxylate?

The InChIKey is KYKLHVAKSBNDQG-DRMAOPEPSA-N. The full InChI is InChI=1S/C14H23NO18S2/c1-3(17)15-5-6(18)9(4(2-16)29-12(5)21)30-14-8(20)7(19)10(32-34(23,24)25)11(31-14)13(22)33-35(26,27)28/h4-12,14,16,18-21H,2H2,1H3,(H,15,17)(H,23,24,25)(H,26,27,28)/t4-,5-,6-,7-,8-,9+,10+,11+,12+,14+/m1/s1.

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

sulfo (2S,3S,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-sulfooxyoxane-2-carboxylate has a molecular weight of 557.46 g/mol, XLogP of -6.07, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sulfo (2S,3S,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-sulfooxyoxane-2-carboxylate is sourced from PubChem (CID 23654299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).