disodium;N-[(2S,3R,4S,6S)-6-[(2R,3R,4S,5R,6S)-2-[(2S,3R,4R,5R,6S)-5-acetamido-6-[[(2R,4R,5S,6R)-5-acetamido-4-[(2S,3R,4S,5R,6S)-4-[(2S,4S,5R,6S)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-octoxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate

C58H96N4Na2O37 — CID 101255213

About disodium;N-[(2S,3R,4S,6S)-6-[(2R,3R,4S,5R,6S)-2-[(2S,3R,4R,5R,6S)-5-acetamido-6-[[(2R,4R,5S,6R)-5-acetamido-4-[(2S,3R,4S,5R,6S)-4-[(2S,4S,5R,6S)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-octoxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate

disodium;N-[(2S,3R,4S,6S)-6-[(2R,3R,4S,5R,6S)-2-[(2S,3R,4R,5R,6S)-5-acetamido-6-[[(2R,4R,5S,6R)-5-acetamido-4-[(2S,3R,4S,5R,6S)-4-[(2S,4S,5R,6S)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-octoxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate (PubChem CID 101255213) has the molecular formula C58H96N4Na2O37 and a molecular weight of 1487.38 g/mol. Its IUPAC name is disodium;N-[(2S,3R,4S,6S)-6-[(2R,3R,4S,5R,6S)-2-[(2S,3R,4R,5R,6S)-5-acetamido-6-[[(2R,4R,5S,6R)-5-acetamido-4-[(2S,3R,4S,5R,6S)-4-[(2S,4S,5R,6S)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-octoxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate.

Molecular Properties

• Compound Name: disodium;N-[(2S,3R,4S,6S)-6-[(2R,3R,4S,5R,6S)-2-[(2S,3R,4R,5R,6S)-5-acetamido-6-[[(2R,4R,5S,6R)-5-acetamido-4-[(2S,3R,4S,5R,6S)-4-[(2S,4S,5R,6S)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-octoxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate
• PubChem CID: 101255213
• Molecular Formula: C58H96N4Na2O37
• Molecular Weight: 1487.38 g/mol
• Exact Mass: 1486.55
• IUPAC Name: disodium;N-[(2S,3R,4S,6S)-6-[(2R,3R,4S,5R,6S)-2-[(2S,3R,4R,5R,6S)-5-acetamido-6-[[(2R,4R,5S,6R)-5-acetamido-4-[(2S,3R,4S,5R,6S)-4-[(2S,4S,5R,6S)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-octoxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate
• SMILES: CCCCCCCCO[C@@H]1O[C@H](CO[C@H]2O[C@@H](CO)[C@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O[C@]4(C(=O)O)C[C@H](O)[C@@H](/N=C(\C)[O-])[C@@H]([C@@H](O)[C@@H](O)CO)O4)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)C(O)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](/N=C(\C)[O-])[C@@H]([C@@H](O)[C@@H](O)CO)O3)[C@H]2O)[C@@H]1NC(C)=O.[Na+].[Na+]
• InChI: InChI=1S/C58H98N4O37.2Na/c1-6-7-8-9-10-11-12-88-52-36(62-24(5)71)46(95-54-44(83)50(40(79)30(18-66)91-54)99-58(56(86)87)14-26(73)34(60-22(3)69)48(97-58)38(77)28(75)16-64)41(80)32(93-52)20-89-51-35(61-23(4)70)42(81)45(31(19-67)92-51)94-53-43(82)49(39(78)29(17-65)90-53)98-57(55(84)85)13-25(72)33(59-21(2)68)47(96-57)37(76)27(74)15-63;;/h25-54,63-67,72-83H,6-20H2,1-5H3,(H,59,68)(H,60,69)(H,61,70)(H,62,71)(H,84,85)(H,86,87);;/q;2*+1/p-2/t25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41?,42+,43+,44+,45-,46+,47-,48-,49-,50-,51-,52+,53+,54+,57-,58-;;/m0../s1
• InChIKey: KJYLKTZPKKSHDT-QPOMXPECSA-L
• XLogP: -18.44
• TPSA: 658.31 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 37
• Rotatable Bonds: 34
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1487.38
LogP ≤ 5	-18.44
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	37

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 disodium;N-[(2S,3R,4S,6S)-6-[(2R,3R,4S,5R,6S)-2-[(2S,3R,4R,5R,6S)-5-acetamido-6-[[(2R,4R,5S,6R)-5-acetamido-4-[(2S,3R,4S,5R,6S)-4-[(2S,4S,5R,6S)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-octoxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate?

The IUPAC name of disodium;N-[(2S,3R,4S,6S)-6-[(2R,3R,4S,5R,6S)-2-[(2S,3R,4R,5R,6S)-5-acetamido-6-[[(2R,4R,5S,6R)-5-acetamido-4-[(2S,3R,4S,5R,6S)-4-[(2S,4S,5R,6S)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-octoxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate (CID 101255213) is disodium;N-[(2S,3R,4S,6S)-6-[(2R,3R,4S,5R,6S)-2-[(2S,3R,4R,5R,6S)-5-acetamido-6-[[(2R,4R,5S,6R)-5-acetamido-4-[(2S,3R,4S,5R,6S)-4-[(2S,4S,5R,6S)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-octoxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate.

What is the SMILES notation for disodium;N-[(2S,3R,4S,6S)-6-[(2R,3R,4S,5R,6S)-2-[(2S,3R,4R,5R,6S)-5-acetamido-6-[[(2R,4R,5S,6R)-5-acetamido-4-[(2S,3R,4S,5R,6S)-4-[(2S,4S,5R,6S)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-octoxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate?

The canonical SMILES for disodium;N-[(2S,3R,4S,6S)-6-[(2R,3R,4S,5R,6S)-2-[(2S,3R,4R,5R,6S)-5-acetamido-6-[[(2R,4R,5S,6R)-5-acetamido-4-[(2S,3R,4S,5R,6S)-4-[(2S,4S,5R,6S)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-octoxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate is CCCCCCCCO[C@@H]1O[C@H](CO[C@H]2O[C@@H](CO)[C@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O[C@]4(C(=O)O)C[C@H](O)[C@@H](/N=C(\C)[O-])[C@@H]([C@@H](O)[C@@H](O)CO)O4)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)C(O)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](/N=C(\C)[O-])[C@@H]([C@@H](O)[C@@H](O)CO)O3)[C@H]2O)[C@@H]1NC(C)=O.[Na+].[Na+].

What is the InChIKey of disodium;N-[(2S,3R,4S,6S)-6-[(2R,3R,4S,5R,6S)-2-[(2S,3R,4R,5R,6S)-5-acetamido-6-[[(2R,4R,5S,6R)-5-acetamido-4-[(2S,3R,4S,5R,6S)-4-[(2S,4S,5R,6S)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-octoxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate?

The InChIKey is KJYLKTZPKKSHDT-QPOMXPECSA-L. The full InChI is InChI=1S/C58H98N4O37.2Na/c1-6-7-8-9-10-11-12-88-52-36(62-24(5)71)46(95-54-44(83)50(40(79)30(18-66)91-54)99-58(56(86)87)14-26(73)34(60-22(3)69)48(97-58)38(77)28(75)16-64)41(80)32(93-52)20-89-51-35(61-23(4)70)42(81)45(31(19-67)92-51)94-53-43(82)49(39(78)29(17-65)90-53)98-57(55(84)85)13-25(72)33(59-21(2)68)47(96-57)37(76)27(74)15-63;;/h25-54,63-67,72-83H,6-20H2,1-5H3,(H,59,68)(H,60,69)(H,61,70)(H,62,71)(H,84,85)(H,86,87);;/q;2*+1/p-2/t25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41?,42+,43+,44+,45-,46+,47-,48-,49-,50-,51-,52+,53+,54+,57-,58-;;/m0../s1.

What are the key properties of disodium;N-[(2S,3R,4S,6S)-6-[(2R,3R,4S,5R,6S)-2-[(2S,3R,4R,5R,6S)-5-acetamido-6-[[(2R,4R,5S,6R)-5-acetamido-4-[(2S,3R,4S,5R,6S)-4-[(2S,4S,5R,6S)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-octoxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate?

disodium;N-[(2S,3R,4S,6S)-6-[(2R,3R,4S,5R,6S)-2-[(2S,3R,4R,5R,6S)-5-acetamido-6-[[(2R,4R,5S,6R)-5-acetamido-4-[(2S,3R,4S,5R,6S)-4-[(2S,4S,5R,6S)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-octoxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate has a molecular weight of 1487.38 g/mol, XLogP of -18.44, 34 rotatable bonds, 21 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;N-[(2S,3R,4S,6S)-6-[(2R,3R,4S,5R,6S)-2-[(2S,3R,4R,5R,6S)-5-acetamido-6-[[(2R,4R,5S,6R)-5-acetamido-4-[(2S,3R,4S,5R,6S)-4-[(2S,4S,5R,6S)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-octoxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate is sourced from PubChem (CID 101255213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).