sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

C12H23NaO13 — CID 173465428

About sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 173465428) has the molecular formula C12H23NaO13 and a molecular weight of 398.29 g/mol. Its IUPAC name is sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

• Compound Name: sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
• PubChem CID: 173465428
• Molecular Formula: C12H23NaO13
• Molecular Weight: 398.29 g/mol
• Exact Mass: 398.10
• IUPAC Name: sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
• SMILES: O=C(OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[H-].[Na+]
• InChI: InChI=1S/C12H22O13.Na.H/c13-1-3(15)5(17)7(19)9(21)11(23)25-12(24)10(22)8(20)6(18)4(16)2-14;;/h3-10,13-22H,1-2H2;;/q;+1;-1/t3-,4-,5-,6-,7+,8+,9-,10-;;/m1../s1
• InChIKey: SYMXPPMJAOUUCZ-BYXMFSGCSA-N
• XLogP: -9.96
• TPSA: 245.67 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	398.29
LogP ≤ 5	-9.96
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?

The IUPAC name of sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (CID 173465428) is sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.

What is the SMILES notation for sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?

The canonical SMILES for sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is O=C(OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[H-].[Na+].

What is the InChIKey of sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?

The InChIKey is SYMXPPMJAOUUCZ-BYXMFSGCSA-N. The full InChI is InChI=1S/C12H22O13.Na.H/c13-1-3(15)5(17)7(19)9(21)11(23)25-12(24)10(22)8(20)6(18)4(16)2-14;;/h3-10,13-22H,1-2H2;;/q;+1;-1/t3-,4-,5-,6-,7+,8+,9-,10-;;/m1../s1.

What are the key properties of sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?

sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 398.29 g/mol, XLogP of -9.96, 10 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 173465428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).