trisodium;(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylate

C32H44N3Na3O25S2 — CID 54762462

About trisodium;(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylate

trisodium;(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylate (PubChem CID 54762462) has the molecular formula C32H44N3Na3O25S2 and a molecular weight of 1003.80 g/mol. Its IUPAC name is trisodium;(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: trisodium;(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
• PubChem CID: 54762462
• Molecular Formula: C32H44N3Na3O25S2
• Molecular Weight: 1003.80 g/mol
• Exact Mass: 1003.14
• IUPAC Name: trisodium;(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfonatooxyoxan-4-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](O[C@@H]3[C@@H](NC(C)=O)[C@H](OCCNC(=O)OCc4ccccc4)O[C@H](CO)[C@@H]3OS(=O)(=O)[O-])O[C@@H]2C(=O)[O-])O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@@H]1O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C32H47N3O25S2.3Na/c1-13(38)34-18-20(40)23(59-61(46,47)48)16(10-36)55-30(18)57-26-21(41)22(42)31(58-27(26)28(43)44)56-25-19(35-14(2)39)29(54-17(11-37)24(25)60-62(49,50)51)52-9-8-33-32(45)53-12-15-6-4-3-5-7-15;;;/h3-7,16-27,29-31,36-37,40-42H,8-12H2,1-2H3,(H,33,45)(H,34,38)(H,35,39)(H,43,44)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3/t16-,17-,18-,19-,20-,21-,22-,23+,24+,25-,26+,27+,29-,30+,31-;;;/m1.../s1
• InChIKey: OOKOFSAZUIHJGG-VHECKXBYSA-K
• XLogP: -16.60
• TPSA: 426.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.80
LogP ≤ 5	-16.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 trisodium;(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylate?

The IUPAC name of trisodium;(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylate (CID 54762462) is trisodium;(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylate.

What is the SMILES notation for trisodium;(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylate?

The canonical SMILES for trisodium;(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfonatooxyoxan-4-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](O[C@@H]3[C@@H](NC(C)=O)[C@H](OCCNC(=O)OCc4ccccc4)O[C@H](CO)[C@@H]3OS(=O)(=O)[O-])O[C@@H]2C(=O)[O-])O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@@H]1O.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylate?

The InChIKey is OOKOFSAZUIHJGG-VHECKXBYSA-K. The full InChI is InChI=1S/C32H47N3O25S2.3Na/c1-13(38)34-18-20(40)23(59-61(46,47)48)16(10-36)55-30(18)57-26-21(41)22(42)31(58-27(26)28(43)44)56-25-19(35-14(2)39)29(54-17(11-37)24(25)60-62(49,50)51)52-9-8-33-32(45)53-12-15-6-4-3-5-7-15;;;/h3-7,16-27,29-31,36-37,40-42H,8-12H2,1-2H3,(H,33,45)(H,34,38)(H,35,39)(H,43,44)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3/t16-,17-,18-,19-,20-,21-,22-,23+,24+,25-,26+,27+,29-,30+,31-;;;/m1.../s1.

What are the key properties of trisodium;(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylate?

trisodium;(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylate has a molecular weight of 1003.80 g/mol, XLogP of -16.60, 19 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylate is sourced from PubChem (CID 54762462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).