tetrasodium;(3R,4S,6R)-4-hydroxy-3-[(2S,4R,5R)-4-hydroxy-5-methoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxy-6-[[(3R,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylate

C19H29NNa4O25S3 — CID 58805973

About tetrasodium;(3R,4S,6R)-4-hydroxy-3-[(2S,4R,5R)-4-hydroxy-5-methoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxy-6-[[(3R,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylate

tetrasodium;(3R,4S,6R)-4-hydroxy-3-[(2S,4R,5R)-4-hydroxy-5-methoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxy-6-[[(3R,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylate (PubChem CID 58805973) has the molecular formula C19H29NNa4O25S3 and a molecular weight of 859.58 g/mol. Its IUPAC name is tetrasodium;(3R,4S,6R)-4-hydroxy-3-[(2S,4R,5R)-4-hydroxy-5-methoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxy-6-[[(3R,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: tetrasodium;(3R,4S,6R)-4-hydroxy-3-[(2S,4R,5R)-4-hydroxy-5-methoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxy-6-[[(3R,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylate
• PubChem CID: 58805973
• Molecular Formula: C19H29NNa4O25S3
• Molecular Weight: 859.58 g/mol
• Exact Mass: 858.98
• IUPAC Name: tetrasodium;(3R,4S,6R)-4-hydroxy-3-[(2S,4R,5R)-4-hydroxy-5-methoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxy-6-[[(3R,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylate
• SMILES: CO[C@H]1C(COS(=O)(=O)[O-])O[C@@H](O[C@H]2C(C(=O)[O-])O[C@@H](OCC3OC(O)C(O)[C@@H](O)[C@H]3O)C(OS(=O)(=O)[O-])[C@H]2O)C(NS(=O)(=O)[O-])[C@H]1O.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C19H33NO25S3.4Na/c1-38-12-5(3-40-47(32,33)34)42-18(6(8(12)22)20-46(29,30)31)43-13-11(25)14(45-48(35,36)37)19(44-15(13)16(26)27)39-2-4-7(21)9(23)10(24)17(28)41-4;;;;/h4-15,17-25,28H,2-3H2,1H3,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;;/q;4*+1/p-4/t4?,5?,6?,7-,8+,9-,10?,11-,12-,13+,14?,15?,17?,18-,19+;;;;/m0..../s1
• InChIKey: RQCPOEUQBQUORX-VGRYNSLJSA-J
• XLogP: -22.12
• TPSA: 418.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.58
LogP ≤ 5	-22.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrasodium;(3R,4S,6R)-4-hydroxy-3-[(2S,4R,5R)-4-hydroxy-5-methoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxy-6-[[(3R,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylate?

The IUPAC name of tetrasodium;(3R,4S,6R)-4-hydroxy-3-[(2S,4R,5R)-4-hydroxy-5-methoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxy-6-[[(3R,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylate (CID 58805973) is tetrasodium;(3R,4S,6R)-4-hydroxy-3-[(2S,4R,5R)-4-hydroxy-5-methoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxy-6-[[(3R,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylate.

What is the SMILES notation for tetrasodium;(3R,4S,6R)-4-hydroxy-3-[(2S,4R,5R)-4-hydroxy-5-methoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxy-6-[[(3R,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylate?

The canonical SMILES for tetrasodium;(3R,4S,6R)-4-hydroxy-3-[(2S,4R,5R)-4-hydroxy-5-methoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxy-6-[[(3R,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylate is CO[C@H]1C(COS(=O)(=O)[O-])O[C@@H](O[C@H]2C(C(=O)[O-])O[C@@H](OCC3OC(O)C(O)[C@@H](O)[C@H]3O)C(OS(=O)(=O)[O-])[C@H]2O)C(NS(=O)(=O)[O-])[C@H]1O.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;(3R,4S,6R)-4-hydroxy-3-[(2S,4R,5R)-4-hydroxy-5-methoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxy-6-[[(3R,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylate?

The InChIKey is RQCPOEUQBQUORX-VGRYNSLJSA-J. The full InChI is InChI=1S/C19H33NO25S3.4Na/c1-38-12-5(3-40-47(32,33)34)42-18(6(8(12)22)20-46(29,30)31)43-13-11(25)14(45-48(35,36)37)19(44-15(13)16(26)27)39-2-4-7(21)9(23)10(24)17(28)41-4;;;;/h4-15,17-25,28H,2-3H2,1H3,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;;/q;4*+1/p-4/t4?,5?,6?,7-,8+,9-,10?,11-,12-,13+,14?,15?,17?,18-,19+;;;;/m0..../s1.

What are the key properties of tetrasodium;(3R,4S,6R)-4-hydroxy-3-[(2S,4R,5R)-4-hydroxy-5-methoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxy-6-[[(3R,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylate?

tetrasodium;(3R,4S,6R)-4-hydroxy-3-[(2S,4R,5R)-4-hydroxy-5-methoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxy-6-[[(3R,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylate has a molecular weight of 859.58 g/mol, XLogP of -22.12, 14 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;(3R,4S,6R)-4-hydroxy-3-[(2S,4R,5R)-4-hydroxy-5-methoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxy-6-[[(3R,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylate is sourced from PubChem (CID 58805973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).