(2S,3S,4R,5R)-3-[(3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3R,4R,5R,6S)-6-methoxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid

C19H34N2O30S5 — CID 70696233

About (2S,3S,4R,5R)-3-[(3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3R,4R,5R,6S)-6-methoxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid

(2S,3S,4R,5R)-3-[(3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3R,4R,5R,6S)-6-methoxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid (PubChem CID 70696233) has the molecular formula C19H34N2O30S5 and a molecular weight of 930.80 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3-[(3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3R,4R,5R,6S)-6-methoxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-3-[(3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3R,4R,5R,6S)-6-methoxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 70696233
• Molecular Formula: C19H34N2O30S5
• Molecular Weight: 930.80 g/mol
• Exact Mass: 929.98
• IUPAC Name: (2S,3S,4R,5R)-3-[(3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3R,4R,5R,6S)-6-methoxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid
• SMILES: CO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](OC2O[C@H](C(=O)O)[C@@H](OC3O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2O)[C@H](OS(=O)(=O)O)[C@H]1NS(=O)(=O)O
• InChI: InChI=1S/C19H34N2O30S5/c1-43-17-7(21-53(31,32)33)13(51-56(40,41)42)12(5(47-17)3-45-55(37,38)39)48-19-11(25)10(24)14(15(50-19)16(26)27)49-18-6(20-52(28,29)30)9(23)8(22)4(46-18)2-44-54(34,35)36/h4-15,17-25H,2-3H2,1H3,(H,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,17+,18?,19?/m1/s1
• InChIKey: XTOSKUWVIRIKJD-XAHAOMAFSA-N
• XLogP: -8.55
• TPSA: 497.20 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.80
LogP ≤ 5	-8.55
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4R,5R)-3-[(3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3R,4R,5R,6S)-6-methoxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid (CID 70696233) is (2S,3S,4R,5R)-3-[(3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3R,4R,5R,6S)-6-methoxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid.

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

The canonical SMILES for (2S,3S,4R,5R)-3-[(3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3R,4R,5R,6S)-6-methoxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid is CO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](OC2O[C@H](C(=O)O)[C@@H](OC3O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2O)[C@H](OS(=O)(=O)O)[C@H]1NS(=O)(=O)O.

What is the InChIKey of (2S,3S,4R,5R)-3-[(3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3R,4R,5R,6S)-6-methoxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid?

The InChIKey is XTOSKUWVIRIKJD-XAHAOMAFSA-N. The full InChI is InChI=1S/C19H34N2O30S5/c1-43-17-7(21-53(31,32)33)13(51-56(40,41)42)12(5(47-17)3-45-55(37,38)39)48-19-11(25)10(24)14(15(50-19)16(26)27)49-18-6(20-52(28,29)30)9(23)8(22)4(46-18)2-44-54(34,35)36/h4-15,17-25H,2-3H2,1H3,(H,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,17+,18?,19?/m1/s1.

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

(2S,3S,4R,5R)-3-[(3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3R,4R,5R,6S)-6-methoxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid has a molecular weight of 930.80 g/mol, XLogP of -8.55, 18 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-3-[(3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3R,4R,5R,6S)-6-methoxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 70696233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).