(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C14H23NO18S2 — CID 10307822

About (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 10307822) has the molecular formula C14H23NO18S2 and a molecular weight of 557.46 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 10307822
• Molecular Formula: C14H23NO18S2
• Molecular Weight: 557.46 g/mol
• Exact Mass: 557.04
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)O[C@@H]1O
• InChI: InChI=1S/C14H23NO18S2/c1-3(16)15-5-10(31-14-8(19)6(17)7(18)11(32-14)12(20)21)9(33-35(26,27)28)4(30-13(5)22)2-29-34(23,24)25/h4-11,13-14,17-19,22H,2H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)(H,26,27,28)/t4-,5-,6+,7+,8-,9-,10-,11+,13+,14-/m1/s1
• InChIKey: YMRGBHXQASMOMH-QXUDGFTJSA-N
• XLogP: -5.51
• TPSA: 302.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	557.46
LogP ≤ 5	-5.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 10307822) is (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)O[C@@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

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

What are the key properties of (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 557.46 g/mol, XLogP of -5.51, 9 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 10307822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).