(2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid

C45H73N3O37 — CID 156617623

About (2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid

(2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid (PubChem CID 156617623) has the molecular formula C45H73N3O37 and a molecular weight of 1248.06 g/mol. Its IUPAC name is (2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
• PubChem CID: 156617623
• Molecular Formula: C45H73N3O37
• Molecular Weight: 1248.06 g/mol
• Exact Mass: 1247.39
• IUPAC Name: (2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](O[C@H](CO)[C@@H](O)[C@@H]3O[C@@](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)O[C@@H]5CO)[C@@H]4O)(C(=O)O)C[C@H](O)[C@H]3NC(=O)CO)(C(=O)O)C[C@H](O)[C@H]2NC(=O)CO)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C45H73N3O37/c1-12(56)46-23-13(57)2-43(40(71)72,82-34(23)26(63)16(60)5-49)80-18(7-51)28(65)35-24(47-21(61)10-54)14(58)3-44(83-35,41(73)74)81-19(8-52)29(66)36-25(48-22(62)11-55)15(59)4-45(84-36,42(75)76)85-37-27(64)17(6-50)78-39(32(37)69)79-33-20(9-53)77-38(70)31(68)30(33)67/h13-20,23-39,49-55,57-60,63-70H,2-11H2,1H3,(H,46,56)(H,47,61)(H,48,62)(H,71,72)(H,73,74)(H,75,76)/t13-,14-,15-,16+,17+,18+,19+,20+,23+,24+,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38+,39-,43+,44+,45-/m0/s1
• InChIKey: LPQTYGQWJARJLM-YEMQKJHNSA-N
• XLogP: -15.93
• TPSA: 666.64 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 34
• Rotatable Bonds: 27
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.06
LogP ≤ 5	-15.93
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid (CID 156617623) is (2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](O[C@H](CO)[C@@H](O)[C@@H]3O[C@@](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)O[C@@H]5CO)[C@@H]4O)(C(=O)O)C[C@H](O)[C@H]3NC(=O)CO)(C(=O)O)C[C@H](O)[C@H]2NC(=O)CO)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?

The InChIKey is LPQTYGQWJARJLM-YEMQKJHNSA-N. The full InChI is InChI=1S/C45H73N3O37/c1-12(56)46-23-13(57)2-43(40(71)72,82-34(23)26(63)16(60)5-49)80-18(7-51)28(65)35-24(47-21(61)10-54)14(58)3-44(83-35,41(73)74)81-19(8-52)29(66)36-25(48-22(62)11-55)15(59)4-45(84-36,42(75)76)85-37-27(64)17(6-50)78-39(32(37)69)79-33-20(9-53)77-38(70)31(68)30(33)67/h13-20,23-39,49-55,57-60,63-70H,2-11H2,1H3,(H,46,56)(H,47,61)(H,48,62)(H,71,72)(H,73,74)(H,75,76)/t13-,14-,15-,16+,17+,18+,19+,20+,23+,24+,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38+,39-,43+,44+,45-/m0/s1.

What are the key properties of (2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?

(2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid has a molecular weight of 1248.06 g/mol, XLogP of -15.93, 27 rotatable bonds, 25 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid is sourced from PubChem (CID 156617623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).