tetrasodium;(3S,4R,6R)-6-[2-[2-[4-[[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-(3-carboxylatopropanoyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]-3-[(2R,4R,5S)-3-azanidyl-4,5-dihydroxy-6-methanidyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate;hydrogen sulfate;sulfur trioxide

C38H57N6Na4O24S2- — CID 162049488

About tetrasodium;(3S,4R,6R)-6-[2-[2-[4-[[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-(3-carboxylatopropanoyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]-3-[(2R,4R,5S)-3-azanidyl-4,5-dihydroxy-6-methanidyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate;hydrogen sulfate;sulfur trioxide

tetrasodium;(3S,4R,6R)-6-[2-[2-[4-[[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-(3-carboxylatopropanoyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]-3-[(2R,4R,5S)-3-azanidyl-4,5-dihydroxy-6-methanidyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate;hydrogen sulfate;sulfur trioxide (PubChem CID 162049488) has the molecular formula C38H57N6Na4O24S2- and a molecular weight of 1137.99 g/mol. Its IUPAC name is tetrasodium;(3S,4R,6R)-6-[2-[2-[4-[[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-(3-carboxylatopropanoyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]-3-[(2R,4R,5S)-3-azanidyl-4,5-dihydroxy-6-methanidyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate;hydrogen sulfate;sulfur trioxide.

Molecular Properties

• Compound Name: tetrasodium;(3S,4R,6R)-6-[2-[2-[4-[[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-(3-carboxylatopropanoyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]-3-[(2R,4R,5S)-3-azanidyl-4,5-dihydroxy-6-methanidyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate;hydrogen sulfate;sulfur trioxide
• PubChem CID: 162049488
• Molecular Formula: C38H57N6Na4O24S2-
• Molecular Weight: 1137.99 g/mol
• Exact Mass: 1137.25
• IUPAC Name: tetrasodium;(3S,4R,6R)-6-[2-[2-[4-[[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-(3-carboxylatopropanoyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]-3-[(2R,4R,5S)-3-azanidyl-4,5-dihydroxy-6-methanidyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate;hydrogen sulfate;sulfur trioxide
• SMILES: O=S(=O)([O-])O.O=S(=O)=O.[CH2-]C1O[C@H](O[C@@H]2C(C(=O)[O-])O[C@@H](OCCOCCn3cc(CN(CCCCCN4C(=O)[C@@H]5[C@H](C4=O)[C@H](CC)O[C@@H]5CC)C(=O)CCC(=O)[O-])nn3)C(O)[C@H]2O)C([NH-])[C@@H](O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C38H58N6O17.4Na.H2O4S.O3S/c1-4-21-25-26(22(5-2)59-21)35(53)44(34(25)52)12-8-6-7-11-42(23(45)9-10-24(46)47)17-20-18-43(41-40-20)13-14-56-15-16-57-38-31(51)30(50)32(33(61-38)36(54)55)60-37-27(39)29(49)28(48)19(3)58-37;;;;;1-5(2,3)4;1-4(2)3/h18-19,21-22,25-33,37-39,48-51H,3-17H2,1-2H3,(H,46,47)(H,54,55);;;;;(H2,1,2,3,4);/q-2;4*+1;;/p-3/t19?,21-,22+,25+,26-,27?,28-,29-,30-,31?,32+,33?,37-,38-;;;;;;/m1....../s1
• InChIKey: VNJXVRYWMPPXFN-FYEIIXLUSA-K
• XLogP: -18.17
• TPSA: 457.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1137.99
LogP ≤ 5	-18.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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;(3S,4R,6R)-6-[2-[2-[4-[[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-(3-carboxylatopropanoyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]-3-[(2R,4R,5S)-3-azanidyl-4,5-dihydroxy-6-methanidyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate;hydrogen sulfate;sulfur trioxide?

The IUPAC name of tetrasodium;(3S,4R,6R)-6-[2-[2-[4-[[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-(3-carboxylatopropanoyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]-3-[(2R,4R,5S)-3-azanidyl-4,5-dihydroxy-6-methanidyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate;hydrogen sulfate;sulfur trioxide (CID 162049488) is tetrasodium;(3S,4R,6R)-6-[2-[2-[4-[[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-(3-carboxylatopropanoyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]-3-[(2R,4R,5S)-3-azanidyl-4,5-dihydroxy-6-methanidyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate;hydrogen sulfate;sulfur trioxide.

What is the SMILES notation for tetrasodium;(3S,4R,6R)-6-[2-[2-[4-[[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-(3-carboxylatopropanoyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]-3-[(2R,4R,5S)-3-azanidyl-4,5-dihydroxy-6-methanidyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate;hydrogen sulfate;sulfur trioxide?

The canonical SMILES for tetrasodium;(3S,4R,6R)-6-[2-[2-[4-[[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-(3-carboxylatopropanoyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]-3-[(2R,4R,5S)-3-azanidyl-4,5-dihydroxy-6-methanidyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate;hydrogen sulfate;sulfur trioxide is O=S(=O)([O-])O.O=S(=O)=O.[CH2-]C1O[C@H](O[C@@H]2C(C(=O)[O-])O[C@@H](OCCOCCn3cc(CN(CCCCCN4C(=O)[C@@H]5[C@H](C4=O)[C@H](CC)O[C@@H]5CC)C(=O)CCC(=O)[O-])nn3)C(O)[C@H]2O)C([NH-])[C@@H](O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;(3S,4R,6R)-6-[2-[2-[4-[[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-(3-carboxylatopropanoyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]-3-[(2R,4R,5S)-3-azanidyl-4,5-dihydroxy-6-methanidyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate;hydrogen sulfate;sulfur trioxide?

The InChIKey is VNJXVRYWMPPXFN-FYEIIXLUSA-K. The full InChI is InChI=1S/C38H58N6O17.4Na.H2O4S.O3S/c1-4-21-25-26(22(5-2)59-21)35(53)44(34(25)52)12-8-6-7-11-42(23(45)9-10-24(46)47)17-20-18-43(41-40-20)13-14-56-15-16-57-38-31(51)30(50)32(33(61-38)36(54)55)60-37-27(39)29(49)28(48)19(3)58-37;;;;;1-5(2,3)4;1-4(2)3/h18-19,21-22,25-33,37-39,48-51H,3-17H2,1-2H3,(H,46,47)(H,54,55);;;;;(H2,1,2,3,4);/q-2;4*+1;;/p-3/t19?,21-,22+,25+,26-,27?,28-,29-,30-,31?,32+,33?,37-,38-;;;;;;/m1....../s1.

What are the key properties of tetrasodium;(3S,4R,6R)-6-[2-[2-[4-[[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-(3-carboxylatopropanoyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]-3-[(2R,4R,5S)-3-azanidyl-4,5-dihydroxy-6-methanidyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate;hydrogen sulfate;sulfur trioxide?

tetrasodium;(3S,4R,6R)-6-[2-[2-[4-[[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-(3-carboxylatopropanoyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]-3-[(2R,4R,5S)-3-azanidyl-4,5-dihydroxy-6-methanidyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate;hydrogen sulfate;sulfur trioxide has a molecular weight of 1137.99 g/mol, XLogP of -18.17, 23 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;(3S,4R,6R)-6-[2-[2-[4-[[5-[(1R,3S,3aS,6aR)-1,3-diethyl-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl]pentyl-(3-carboxylatopropanoyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]-3-[(2R,4R,5S)-3-azanidyl-4,5-dihydroxy-6-methanidyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate;hydrogen sulfate;sulfur trioxide is sourced from PubChem (CID 162049488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).