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

C20H36N2O33S6 — CID 100942139

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

(2R,3S,4S,5R,6R)-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4R,5R,6R)-5-methoxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 100942139) has the molecular formula C20H36N2O33S6 and a molecular weight of 1024.89 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4R,5R,6R)-5-methoxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-5-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4R,5R,6R)-5-methoxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-5-sulfooxyoxane-2-carboxylic acid
• PubChem CID: 100942139
• Molecular Formula: C20H36N2O33S6
• Molecular Weight: 1024.89 g/mol
• Exact Mass: 1023.95
• IUPAC Name: (2R,3S,4S,5R,6R)-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4R,5R,6R)-5-methoxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-5-sulfooxyoxane-2-carboxylic acid
• SMILES: CO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](OC)[C@H](OS(=O)(=O)O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](O)[C@H]1NS(=O)(=O)O
• InChI: InChI=1S/C20H36N2O33S6/c1-45-12-6(4-48-59(36,37)38)50-19(8(22-57(30,31)32)13(12)54-60(39,40)41)52-14-10(24)15(55-61(42,43)44)20(53-16(14)17(25)26)51-11-5(3-47-58(33,34)35)49-18(46-2)7(9(11)23)21-56(27,28)29/h5-16,18-24H,3-4H2,1-2H3,(H,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15-,16-,18+,19+,20-/m1/s1
• InChIKey: WGLCCHXUVROTBV-CTQWSYIXSA-N
• XLogP: -8.06
• TPSA: 529.57 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.89
LogP ≤ 5	-8.06
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4S,5R,6R)-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4R,5R,6R)-5-methoxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-5-sulfooxyoxane-2-carboxylic acid (CID 100942139) is (2R,3S,4S,5R,6R)-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4R,5R,6R)-5-methoxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-5-sulfooxyoxane-2-carboxylic acid.

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

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

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

The InChIKey is WGLCCHXUVROTBV-CTQWSYIXSA-N. The full InChI is InChI=1S/C20H36N2O33S6/c1-45-12-6(4-48-59(36,37)38)50-19(8(22-57(30,31)32)13(12)54-60(39,40)41)52-14-10(24)15(55-61(42,43)44)20(53-16(14)17(25)26)51-11-5(3-47-58(33,34)35)49-18(46-2)7(9(11)23)21-56(27,28)29/h5-16,18-24H,3-4H2,1-2H3,(H,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15-,16-,18+,19+,20-/m1/s1.

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

(2R,3S,4S,5R,6R)-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4R,5R,6R)-5-methoxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 1024.89 g/mol, XLogP of -8.06, 21 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4R,5R,6R)-5-methoxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 100942139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).