(2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxan-2-yl]oxy-4,5-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid

C22H27NO16S — CID 53309753

About (2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxan-2-yl]oxy-4,5-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxan-2-yl]oxy-4,5-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid (PubChem CID 53309753) has the molecular formula C22H27NO16S and a molecular weight of 593.52 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxan-2-yl]oxy-4,5-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxan-2-yl]oxy-4,5-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
• PubChem CID: 53309753
• Molecular Formula: C22H27NO16S
• Molecular Weight: 593.52 g/mol
• Exact Mass: 593.11
• IUPAC Name: (2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxan-2-yl]oxy-4,5-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
• SMILES: Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NS(=O)(=O)O)[C@H](O)[C@H]3O)ccc12
• InChI: InChI=1S/C22H27NO16S/c1-7-4-12(25)36-10-5-8(2-3-9(7)10)35-22-17(29)16(28)18(19(39-22)20(30)31)38-21-13(23-40(32,33)34)15(27)14(26)11(6-24)37-21/h2-5,11,13-19,21-24,26-29H,6H2,1H3,(H,30,31)(H,32,33,34)/t11-,13-,14-,15-,16-,17-,18+,19+,21-,22-/m1/s1
• InChIKey: ZCJXPFSKBOJTMU-XOAMEYKJSA-N
• XLogP: -3.40
• TPSA: 271.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	593.52
LogP ≤ 5	-3.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxan-2-yl]oxy-4,5-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxan-2-yl]oxy-4,5-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid (CID 53309753) is (2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxan-2-yl]oxy-4,5-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxan-2-yl]oxy-4,5-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxan-2-yl]oxy-4,5-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid is Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NS(=O)(=O)O)[C@H](O)[C@H]3O)ccc12.

What is the InChIKey of (2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxan-2-yl]oxy-4,5-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid?

The InChIKey is ZCJXPFSKBOJTMU-XOAMEYKJSA-N. The full InChI is InChI=1S/C22H27NO16S/c1-7-4-12(25)36-10-5-8(2-3-9(7)10)35-22-17(29)16(28)18(19(39-22)20(30)31)38-21-13(23-40(32,33)34)15(27)14(26)11(6-24)37-21/h2-5,11,13-19,21-24,26-29H,6H2,1H3,(H,30,31)(H,32,33,34)/t11-,13-,14-,15-,16-,17-,18+,19+,21-,22-/m1/s1.

What are the key properties of (2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxan-2-yl]oxy-4,5-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid?

(2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxan-2-yl]oxy-4,5-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid has a molecular weight of 593.52 g/mol, XLogP of -3.40, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxan-2-yl]oxy-4,5-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 53309753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).