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

C33H57N2NaO19 — CID 101255217

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

sodium N-[(2R,3R,4S,6R)-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-octoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate (PubChem CID 101255217) has the molecular formula C33H57N2NaO19 and a molecular weight of 808.80 g/mol. Its IUPAC name is sodium N-[(2R,3R,4S,6R)-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-octoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate.

Molecular Properties

• Compound Name: sodium N-[(2R,3R,4S,6R)-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-octoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate
• PubChem CID: 101255217
• Molecular Formula: C33H57N2NaO19
• Molecular Weight: 808.80 g/mol
• Exact Mass: 808.35
• IUPAC Name: sodium N-[(2R,3R,4S,6R)-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-octoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate
• SMILES: CCCCCCCCO[C@H]1O[C@H](CO[C@]2(C(=O)O)C[C@H](O)[C@@H](/N=C(\C)[O-])[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O.[Na+]
• InChI: InChI=1S/C33H58N2O19.Na/c1-4-5-6-7-8-9-10-49-30-22(35-16(3)39)28(53-31-27(46)26(45)24(43)19(13-37)51-31)25(44)20(52-30)14-50-33(32(47)48)11-17(40)21(34-15(2)38)29(54-33)23(42)18(41)12-36;/h17-31,36-37,40-46H,4-14H2,1-3H3,(H,34,38)(H,35,39)(H,47,48);/q;+1/p-1/t17-,18+,19+,20+,21+,22+,23+,24-,25-,26-,27+,28+,29+,30-,31-,33+;/m0./s1
• InChIKey: NPJCPMXACXJICL-GPTAQTRISA-M
• XLogP: -8.05
• TPSA: 339.27 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.80
LogP ≤ 5	-8.05
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-octoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate?

The IUPAC name of sodium N-[(2R,3R,4S,6R)-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-octoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate (CID 101255217) is sodium N-[(2R,3R,4S,6R)-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-octoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate.

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

The canonical SMILES for sodium N-[(2R,3R,4S,6R)-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-octoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate is CCCCCCCCO[C@H]1O[C@H](CO[C@]2(C(=O)O)C[C@H](O)[C@@H](/N=C(\C)[O-])[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O.[Na+].

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

The InChIKey is NPJCPMXACXJICL-GPTAQTRISA-M. The full InChI is InChI=1S/C33H58N2O19.Na/c1-4-5-6-7-8-9-10-49-30-22(35-16(3)39)28(53-31-27(46)26(45)24(43)19(13-37)51-31)25(44)20(52-30)14-50-33(32(47)48)11-17(40)21(34-15(2)38)29(54-33)23(42)18(41)12-36;/h17-31,36-37,40-46H,4-14H2,1-3H3,(H,34,38)(H,35,39)(H,47,48);/q;+1/p-1/t17-,18+,19+,20+,21+,22+,23+,24-,25-,26-,27+,28+,29+,30-,31-,33+;/m0./s1.

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

sodium N-[(2R,3R,4S,6R)-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-octoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate has a molecular weight of 808.80 g/mol, XLogP of -8.05, 20 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for sodium N-[(2R,3R,4S,6R)-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-octoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate is sourced from PubChem (CID 101255217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).