tetrasodium;(2S,3S,4R,5R,6R)-6-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-carboxylato-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate

C51H80N6Na4O36S3 — CID 137334158

About tetrasodium;(2S,3S,4R,5R,6R)-6-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-carboxylato-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate

tetrasodium;(2S,3S,4R,5R,6R)-6-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-carboxylato-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate (PubChem CID 137334158) has the molecular formula C51H80N6Na4O36S3 and a molecular weight of 1541.37 g/mol. Its IUPAC name is tetrasodium;(2S,3S,4R,5R,6R)-6-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-carboxylato-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: tetrasodium;(2S,3S,4R,5R,6R)-6-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-carboxylato-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
• PubChem CID: 137334158
• Molecular Formula: C51H80N6Na4O36S3
• Molecular Weight: 1541.37 g/mol
• Exact Mass: 1540.34
• IUPAC Name: tetrasodium;(2S,3S,4R,5R,6R)-6-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-carboxylato-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
• SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)O[C@@H]2C(=O)[O-])O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O[C@@H]2O[C@H](CO)[C@H](OS(=O)(=O)[O-])C(O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C51H84N6O36S3.4Na/c1-22(60)54-31-33(64)38(92-95(74,75)76)25(19-58)85-47(31)88-42-35(66)37(68)50(91-44(42)46(71)72)87-40-32(55-23(2)61)48(86-26(20-59)39(40)93-96(77,78)79)89-41-34(65)36(67)49(90-43(41)45(69)70)84-12-9-53-29(63)7-10-80-13-15-82-17-18-83-16-14-81-11-8-52-28(62)6-4-3-5-27-30-24(21-94-27)56-51(73)57-30;;;;/h24-27,30-44,47-50,58-59,64-68H,3-21H2,1-2H3,(H,52,62)(H,53,63)(H,54,60)(H,55,61)(H,69,70)(H,71,72)(H2,56,57,73)(H,74,75,76)(H,77,78,79);;;;/q;4*+1/p-4/t24-,25+,26+,27-,30-,31+,32+,33?,34+,35+,36+,37+,38-,39-,40+,41-,42-,43-,44-,47-,48-,49+,50+;;;;/m0..../s1
• InChIKey: GJVBKFOSDVRHGN-ALCCQLQGSA-J
• XLogP: -24.52
• TPSA: 623.02 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 37
• Rotatable Bonds: 40
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1541.37
LogP ≤ 5	-24.52
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrasodium;(2S,3S,4R,5R,6R)-6-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-carboxylato-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate?

The IUPAC name of tetrasodium;(2S,3S,4R,5R,6R)-6-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-carboxylato-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate (CID 137334158) is tetrasodium;(2S,3S,4R,5R,6R)-6-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-carboxylato-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate.

What is the SMILES notation for tetrasodium;(2S,3S,4R,5R,6R)-6-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-carboxylato-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate?

The canonical SMILES for tetrasodium;(2S,3S,4R,5R,6R)-6-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-carboxylato-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate is CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)O[C@@H]2C(=O)[O-])O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O[C@@H]2O[C@H](CO)[C@H](OS(=O)(=O)[O-])C(O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;(2S,3S,4R,5R,6R)-6-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-carboxylato-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate?

The InChIKey is GJVBKFOSDVRHGN-ALCCQLQGSA-J. The full InChI is InChI=1S/C51H84N6O36S3.4Na/c1-22(60)54-31-33(64)38(92-95(74,75)76)25(19-58)85-47(31)88-42-35(66)37(68)50(91-44(42)46(71)72)87-40-32(55-23(2)61)48(86-26(20-59)39(40)93-96(77,78)79)89-41-34(65)36(67)49(90-43(41)45(69)70)84-12-9-53-29(63)7-10-80-13-15-82-17-18-83-16-14-81-11-8-52-28(62)6-4-3-5-27-30-24(21-94-27)56-51(73)57-30;;;;/h24-27,30-44,47-50,58-59,64-68H,3-21H2,1-2H3,(H,52,62)(H,53,63)(H,54,60)(H,55,61)(H,69,70)(H,71,72)(H2,56,57,73)(H,74,75,76)(H,77,78,79);;;;/q;4*+1/p-4/t24-,25+,26+,27-,30-,31+,32+,33?,34+,35+,36+,37+,38-,39-,40+,41-,42-,43-,44-,47-,48-,49+,50+;;;;/m0..../s1.

What are the key properties of tetrasodium;(2S,3S,4R,5R,6R)-6-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-carboxylato-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate?

tetrasodium;(2S,3S,4R,5R,6R)-6-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-carboxylato-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate has a molecular weight of 1541.37 g/mol, XLogP of -24.52, 40 rotatable bonds, 13 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;(2S,3S,4R,5R,6R)-6-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-carboxylato-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate is sourced from PubChem (CID 137334158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).