(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]oxan-3-yl]oxyoxane-2-carboxylate

About (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]oxan-3-yl]oxyoxane-2-carboxylate

(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]oxan-3-yl]oxyoxane-2-carboxylate (PubChem CID 172675876) has the molecular formula C20H32N3O27S4-5 and a molecular weight of 874.74 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]oxan-3-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Name	(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]oxan-3-yl]oxyoxane-2-carboxylate
PubChem CID	172675876
Molecular Formula	C20H32N3O27S4-5
Molecular Weight	874.74 g/mol
Exact Mass	874.01
IUPAC Name	(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]oxan-3-yl]oxyoxane-2-carboxylate
SMILES	O=C([O-])[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@H](OCCNS(=O)(=O)[O-])O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)[O-]
InChI	InChI=1S/C20H37N3O27S4/c24-3-5-14(11(27)8(23-53(38,39)40)18(46-5)44-2-1-21-51(32,33)34)48-20-13(29)12(28)15(16(50-20)17(30)31)49-19-7(22-52(35,36)37)10(26)9(25)6(47-19)4-45-54(41,42)43/h5-16,18-29H,1-4H2,(H,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)/p-5/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15+,16+,18-,19-,20-/m1/s1
InChIKey	OUZVKIZALYEKSW-AQJIXHSASA-I
XLogP	-12.14
TPSA	491.01 Å²
H-Bond Donors	9
H-Bond Acceptors	27
Rotatable Bonds	18
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.74
LogP ≤ 5	-12.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]oxan-3-yl]oxyoxane-2-carboxylate?

The IUPAC name of (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]oxan-3-yl]oxyoxane-2-carboxylate (CID 172675876) is (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]oxan-3-yl]oxyoxane-2-carboxylate.

What is the SMILES notation for (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]oxan-3-yl]oxyoxane-2-carboxylate?

The canonical SMILES for (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]oxan-3-yl]oxyoxane-2-carboxylate is O=C([O-])[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@H](OCCNS(=O)(=O)[O-])O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)[O-].

What is the InChIKey of (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]oxan-3-yl]oxyoxane-2-carboxylate?

The InChIKey is OUZVKIZALYEKSW-AQJIXHSASA-I. The full InChI is InChI=1S/C20H37N3O27S4/c24-3-5-14(11(27)8(23-53(38,39)40)18(46-5)44-2-1-21-51(32,33)34)48-20-13(29)12(28)15(16(50-20)17(30)31)49-19-7(22-52(35,36)37)10(26)9(25)6(47-19)4-45-54(41,42)43/h5-16,18-29H,1-4H2,(H,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)/p-5/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15+,16+,18-,19-,20-/m1/s1.

What are the key properties of (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]oxan-3-yl]oxyoxane-2-carboxylate?

Where does this data come from?

All data for (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]oxan-3-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 172675876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).