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

C48H77N3O36-2 — CID 132536993

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

N-[(2R,3R,4S,6S)-6-[1-[(2R,3R,4S,6S)-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]-6-carboxy-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]ethanimidate (PubChem CID 132536993) has the molecular formula C48H77N3O36-2 and a molecular weight of 1272.13 g/mol. Its IUPAC name is N-[(2R,3R,4S,6S)-6-[1-[(2R,3R,4S,6S)-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]-6-carboxy-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]ethanimidate.

Molecular Properties

• Compound Name: N-[(2R,3R,4S,6S)-6-[1-[(2R,3R,4S,6S)-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]-6-carboxy-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]ethanimidate
• PubChem CID: 132536993
• Molecular Formula: C48H77N3O36-2
• Molecular Weight: 1272.13 g/mol
• Exact Mass: 1271.43
• IUPAC Name: N-[(2R,3R,4S,6S)-6-[1-[(2R,3R,4S,6S)-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]-6-carboxy-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]ethanimidate
• SMILES: CC(=O)N[C@@H]1C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O[C@]2(C(=O)O)C[C@H](O)[C@@H](/N=C(/C)[O-])[C@H](C(O)C(CO)[C@]3(C(=O)O)C[C@H](O)[C@@H](/N=C(\C)[O-])[C@H](C(O)C(O)CO)O3)O2)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)O[C@@H]1CO
• InChI: InChI=1S/C48H79N3O36/c1-12(58)49-23-16(61)4-47(45(74)75,85-39(23)27(65)18(63)7-53)15(6-52)26(64)38-24(50-13(2)59)17(62)5-48(86-38,46(76)77)87-40-34(72)44(82-35-21(10-56)78-41(73)32(70)31(35)69)81-22(11-57)36(40)83-42-25(51-14(3)60)37(29(67)20(9-55)79-42)84-43-33(71)30(68)28(66)19(8-54)80-43/h15-44,52-57,61-73H,4-11H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)(H,74,75)(H,76,77)/p-2/t15?,16-,17-,18?,19+,20+,21+,22+,23+,24+,25+,26?,27?,28-,29-,30-,31+,32+,33+,34+,35+,36-,37?,38+,39+,40+,41?,42-,43-,44-,47-,48-/m0/s1
• InChIKey: FBCQESFWILEDRK-SJVUJMDHSA-L
• XLogP: -15.70
• TPSA: 651.21 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 36
• Rotatable Bonds: 24
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1272.13
LogP ≤ 5	-15.70
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,6S)-6-[1-[(2R,3R,4S,6S)-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]-6-carboxy-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]ethanimidate?

The IUPAC name of N-[(2R,3R,4S,6S)-6-[1-[(2R,3R,4S,6S)-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]-6-carboxy-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]ethanimidate (CID 132536993) is N-[(2R,3R,4S,6S)-6-[1-[(2R,3R,4S,6S)-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]-6-carboxy-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]ethanimidate.

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

The canonical SMILES for N-[(2R,3R,4S,6S)-6-[1-[(2R,3R,4S,6S)-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]-6-carboxy-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]ethanimidate is CC(=O)N[C@@H]1C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O[C@]2(C(=O)O)C[C@H](O)[C@@H](/N=C(/C)[O-])[C@H](C(O)C(CO)[C@]3(C(=O)O)C[C@H](O)[C@@H](/N=C(\C)[O-])[C@H](C(O)C(O)CO)O3)O2)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)O[C@@H]1CO.

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

The InChIKey is FBCQESFWILEDRK-SJVUJMDHSA-L. The full InChI is InChI=1S/C48H79N3O36/c1-12(58)49-23-16(61)4-47(45(74)75,85-39(23)27(65)18(63)7-53)15(6-52)26(64)38-24(50-13(2)59)17(62)5-48(86-38,46(76)77)87-40-34(72)44(82-35-21(10-56)78-41(73)32(70)31(35)69)81-22(11-57)36(40)83-42-25(51-14(3)60)37(29(67)20(9-55)79-42)84-43-33(71)30(68)28(66)19(8-54)80-43/h15-44,52-57,61-73H,4-11H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)(H,74,75)(H,76,77)/p-2/t15?,16-,17-,18?,19+,20+,21+,22+,23+,24+,25+,26?,27?,28-,29-,30-,31+,32+,33+,34+,35+,36-,37?,38+,39+,40+,41?,42-,43-,44-,47-,48-/m0/s1.

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

N-[(2R,3R,4S,6S)-6-[1-[(2R,3R,4S,6S)-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]-6-carboxy-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]ethanimidate has a molecular weight of 1272.13 g/mol, XLogP of -15.70, 24 rotatable bonds, 22 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4S,6S)-6-[1-[(2R,3R,4S,6S)-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-carboxy-4-hydroxy-3-(1-oxidoethylideneamino)oxan-2-yl]-1,3-dihydroxypropan-2-yl]-6-carboxy-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]ethanimidate is sourced from PubChem (CID 132536993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).