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

C51H87N3O39 — CID 176512524

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

(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyoxan-4-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 176512524) has the molecular formula C51H87N3O39 and a molecular weight of 1366.24 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyoxan-4-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyoxan-4-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 176512524
• Molecular Formula: C51H87N3O39
• Molecular Weight: 1366.24 g/mol
• Exact Mass: 1365.49
• IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyoxan-4-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C(O)[C@H]4NC(C)=O)O[C@@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)[C@@H]3O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C51H87N3O39/c1-13(62)52-25-16(65)4-51(50(80)81,92-42(25)29(70)18(67)6-56)93-44-38(79)49(86-23(11-61)41(44)90-46-26(53-14(2)63)33(74)30(71)20(8-58)83-46)91-43-32(73)24(87-48(37(43)78)88-39(19(68)7-57)28(69)17(66)5-55)12-82-45-27(54-15(3)64)34(75)40(22(10-60)85-45)89-47-36(77)35(76)31(72)21(9-59)84-47/h16-49,55-61,65-79H,4-12H2,1-3H3,(H,52,62)(H,53,63)(H,54,64)(H,80,81)/t16-,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+,45+,46-,47-,48-,49-,51-/m0/s1
• InChIKey: WKMITFHNLUXRNI-PJISOUJQSA-N
• XLogP: -17.00
• TPSA: 680.42 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 38
• Rotatable Bonds: 29
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1366.24
LogP ≤ 5	-17.00
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

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

The IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyoxan-4-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 176512524) is (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyoxan-4-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

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

The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyoxan-4-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C(O)[C@H]4NC(C)=O)O[C@@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)[C@@H]3O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O.

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

The InChIKey is WKMITFHNLUXRNI-PJISOUJQSA-N. The full InChI is InChI=1S/C51H87N3O39/c1-13(62)52-25-16(65)4-51(50(80)81,92-42(25)29(70)18(67)6-56)93-44-38(79)49(86-23(11-61)41(44)90-46-26(53-14(2)63)33(74)30(71)20(8-58)83-46)91-43-32(73)24(87-48(37(43)78)88-39(19(68)7-57)28(69)17(66)5-55)12-82-45-27(54-15(3)64)34(75)40(22(10-60)85-45)89-47-36(77)35(76)31(72)21(9-59)84-47/h16-49,55-61,65-79H,4-12H2,1-3H3,(H,52,62)(H,53,63)(H,54,64)(H,80,81)/t16-,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+,45+,46-,47-,48-,49-,51-/m0/s1.

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

(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyoxan-4-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1366.24 g/mol, XLogP of -17.00, 29 rotatable bonds, 26 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyoxan-4-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 176512524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).