sodium N-[(2R,3R,4S,6R)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]ethanimidate

C23H38NNaO19 — CID 175687852

About sodium N-[(2R,3R,4S,6R)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]ethanimidate

sodium N-[(2R,3R,4S,6R)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]ethanimidate (PubChem CID 175687852) has the molecular formula C23H38NNaO19 and a molecular weight of 655.54 g/mol. Its IUPAC name is sodium N-[(2R,3R,4S,6R)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]ethanimidate.

Molecular Properties

• Compound Name: sodium N-[(2R,3R,4S,6R)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]ethanimidate
• PubChem CID: 175687852
• Molecular Formula: C23H38NNaO19
• Molecular Weight: 655.54 g/mol
• Exact Mass: 655.19
• IUPAC Name: sodium N-[(2R,3R,4S,6R)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]ethanimidate
• SMILES: C/C([O-])=N\[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@@H]1O.[Na+]
• InChI: InChI=1S/C23H39NO19.Na/c1-7(28)24-13-8(29)2-23(22(38)39,43-20(13)15(34)10(31)4-26)40-6-12-16(35)17(36)18(37)21(41-12)42-19(11(32)5-27)14(33)9(30)3-25;/h3,8-21,26-27,29-37H,2,4-6H2,1H3,(H,24,28)(H,38,39);/q;+1/p-1/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,23+;/m0./s1
• InChIKey: LJNVKOGOHXWREM-MZZLGFSDSA-M
• XLogP: -11.73
• TPSA: 349.24 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.54
LogP ≤ 5	-11.73
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium N-[(2R,3R,4S,6R)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]ethanimidate?

The IUPAC name of sodium N-[(2R,3R,4S,6R)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]ethanimidate (CID 175687852) is sodium N-[(2R,3R,4S,6R)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]ethanimidate.

What is the SMILES notation for sodium N-[(2R,3R,4S,6R)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]ethanimidate?

The canonical SMILES for sodium N-[(2R,3R,4S,6R)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]ethanimidate is C/C([O-])=N\[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@@H]1O.[Na+].

What is the InChIKey of sodium N-[(2R,3R,4S,6R)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]ethanimidate?

The InChIKey is LJNVKOGOHXWREM-MZZLGFSDSA-M. The full InChI is InChI=1S/C23H39NO19.Na/c1-7(28)24-13-8(29)2-23(22(38)39,43-20(13)15(34)10(31)4-26)40-6-12-16(35)17(36)18(37)21(41-12)42-19(11(32)5-27)14(33)9(30)3-25;/h3,8-21,26-27,29-37H,2,4-6H2,1H3,(H,24,28)(H,38,39);/q;+1/p-1/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,23+;/m0./s1.

What are the key properties of sodium N-[(2R,3R,4S,6R)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]ethanimidate?

sodium N-[(2R,3R,4S,6R)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]ethanimidate has a molecular weight of 655.54 g/mol, XLogP of -11.73, 15 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for sodium N-[(2R,3R,4S,6R)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]ethanimidate is sourced from PubChem (CID 175687852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).