trisodium;(3R,4R,6R)-6-[(3S,5R,6S)-2-carboxylato-6-[(2R,3S)-1-carboxylato-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C18H23Na3O19 — CID 59109202

About trisodium;(3R,4R,6R)-6-[(3S,5R,6S)-2-carboxylato-6-[(2R,3S)-1-carboxylato-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

trisodium;(3R,4R,6R)-6-[(3S,5R,6S)-2-carboxylato-6-[(2R,3S)-1-carboxylato-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 59109202) has the molecular formula C18H23Na3O19 and a molecular weight of 612.33 g/mol. Its IUPAC name is trisodium;(3R,4R,6R)-6-[(3S,5R,6S)-2-carboxylato-6-[(2R,3S)-1-carboxylato-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: trisodium;(3R,4R,6R)-6-[(3S,5R,6S)-2-carboxylato-6-[(2R,3S)-1-carboxylato-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• PubChem CID: 59109202
• Molecular Formula: C18H23Na3O19
• Molecular Weight: 612.33 g/mol
• Exact Mass: 612.05
• IUPAC Name: trisodium;(3R,4R,6R)-6-[(3S,5R,6S)-2-carboxylato-6-[(2R,3S)-1-carboxylato-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES: O=CC(O)[C@H](O)[C@@H](O[C@H]1OC(C(=O)[O-])[C@@H](O[C@@H]2OC(C(=O)[O-])[C@H](O)[C@@H](O)C2O)C(O)[C@H]1O)C(O)C(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C18H26O19.3Na/c19-1-2(20)3(21)10(9(27)14(28)29)34-18-8(26)6(24)11(13(37-18)16(32)33)35-17-7(25)4(22)5(23)12(36-17)15(30)31;;;/h1-13,17-18,20-27H,(H,28,29)(H,30,31)(H,32,33);;;/q;3*+1/p-3/t2?,3-,4+,5+,6?,7?,8+,9?,10+,11-,12?,13?,17+,18-;;;/m0.../s1
• InChIKey: QUTUBMWNWFLDHF-PNYCHMPESA-K
• XLogP: -20.45
• TPSA: 336.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.33
LogP ≤ 5	-20.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trisodium;(3R,4R,6R)-6-[(3S,5R,6S)-2-carboxylato-6-[(2R,3S)-1-carboxylato-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The IUPAC name of trisodium;(3R,4R,6R)-6-[(3S,5R,6S)-2-carboxylato-6-[(2R,3S)-1-carboxylato-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 59109202) is trisodium;(3R,4R,6R)-6-[(3S,5R,6S)-2-carboxylato-6-[(2R,3S)-1-carboxylato-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

What is the SMILES notation for trisodium;(3R,4R,6R)-6-[(3S,5R,6S)-2-carboxylato-6-[(2R,3S)-1-carboxylato-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The canonical SMILES for trisodium;(3R,4R,6R)-6-[(3S,5R,6S)-2-carboxylato-6-[(2R,3S)-1-carboxylato-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is O=CC(O)[C@H](O)[C@@H](O[C@H]1OC(C(=O)[O-])[C@@H](O[C@@H]2OC(C(=O)[O-])[C@H](O)[C@@H](O)C2O)C(O)[C@H]1O)C(O)C(=O)[O-].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;(3R,4R,6R)-6-[(3S,5R,6S)-2-carboxylato-6-[(2R,3S)-1-carboxylato-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The InChIKey is QUTUBMWNWFLDHF-PNYCHMPESA-K. The full InChI is InChI=1S/C18H26O19.3Na/c19-1-2(20)3(21)10(9(27)14(28)29)34-18-8(26)6(24)11(13(37-18)16(32)33)35-17-7(25)4(22)5(23)12(36-17)15(30)31;;;/h1-13,17-18,20-27H,(H,28,29)(H,30,31)(H,32,33);;;/q;3*+1/p-3/t2?,3-,4+,5+,6?,7?,8+,9?,10+,11-,12?,13?,17+,18-;;;/m0.../s1.

What are the key properties of trisodium;(3R,4R,6R)-6-[(3S,5R,6S)-2-carboxylato-6-[(2R,3S)-1-carboxylato-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

trisodium;(3R,4R,6R)-6-[(3S,5R,6S)-2-carboxylato-6-[(2R,3S)-1-carboxylato-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 612.33 g/mol, XLogP of -20.45, 11 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(3R,4R,6R)-6-[(3S,5R,6S)-2-carboxylato-6-[(2R,3S)-1-carboxylato-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 59109202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).