trisodium;(2R,4R,5R,6R)-2-(4-carboxylatobutoxy)-6-[(1R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate

C21H31Na3O17 — CID 102401788

About trisodium;(2R,4R,5R,6R)-2-(4-carboxylatobutoxy)-6-[(1R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate

trisodium;(2R,4R,5R,6R)-2-(4-carboxylatobutoxy)-6-[(1R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate (PubChem CID 102401788) has the molecular formula C21H31Na3O17 and a molecular weight of 624.43 g/mol. Its IUPAC name is trisodium;(2R,4R,5R,6R)-2-(4-carboxylatobutoxy)-6-[(1R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: trisodium;(2R,4R,5R,6R)-2-(4-carboxylatobutoxy)-6-[(1R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
• PubChem CID: 102401788
• Molecular Formula: C21H31Na3O17
• Molecular Weight: 624.43 g/mol
• Exact Mass: 624.13
• IUPAC Name: trisodium;(2R,4R,5R,6R)-2-(4-carboxylatobutoxy)-6-[(1R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
• SMILES: O=C([O-])CCCCO[C@]1(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO[C@]2(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)O1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C21H34O17.3Na/c22-7-11(25)16-14(29)10(24)6-21(37-16,19(33)34)36-8-12(26)17-15(30)9(23)5-20(38-17,18(31)32)35-4-2-1-3-13(27)28;;;/h9-12,14-17,22-26,29-30H,1-8H2,(H,27,28)(H,31,32)(H,33,34);;;/q;3*+1/p-3/t9-,10-,11-,12-,14-,15-,16-,17-,20-,21-;;;/m1.../s1
• InChIKey: SVFCMZKZFMXICE-NQPMJRPESA-K
• XLogP: -17.42
• TPSA: 298.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.43
LogP ≤ 5	-17.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trisodium;(2R,4R,5R,6R)-2-(4-carboxylatobutoxy)-6-[(1R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate?

The IUPAC name of trisodium;(2R,4R,5R,6R)-2-(4-carboxylatobutoxy)-6-[(1R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate (CID 102401788) is trisodium;(2R,4R,5R,6R)-2-(4-carboxylatobutoxy)-6-[(1R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate.

What is the SMILES notation for trisodium;(2R,4R,5R,6R)-2-(4-carboxylatobutoxy)-6-[(1R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate?

The canonical SMILES for trisodium;(2R,4R,5R,6R)-2-(4-carboxylatobutoxy)-6-[(1R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate is O=C([O-])CCCCO[C@]1(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO[C@]2(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)O1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;(2R,4R,5R,6R)-2-(4-carboxylatobutoxy)-6-[(1R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate?

The InChIKey is SVFCMZKZFMXICE-NQPMJRPESA-K. The full InChI is InChI=1S/C21H34O17.3Na/c22-7-11(25)16-14(29)10(24)6-21(37-16,19(33)34)36-8-12(26)17-15(30)9(23)5-20(38-17,18(31)32)35-4-2-1-3-13(27)28;;;/h9-12,14-17,22-26,29-30H,1-8H2,(H,27,28)(H,31,32)(H,33,34);;;/q;3*+1/p-3/t9-,10-,11-,12-,14-,15-,16-,17-,20-,21-;;;/m1.../s1.

What are the key properties of trisodium;(2R,4R,5R,6R)-2-(4-carboxylatobutoxy)-6-[(1R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate?

trisodium;(2R,4R,5R,6R)-2-(4-carboxylatobutoxy)-6-[(1R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate has a molecular weight of 624.43 g/mol, XLogP of -17.42, 14 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(2R,4R,5R,6R)-2-(4-carboxylatobutoxy)-6-[(1R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate is sourced from PubChem (CID 102401788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).