(2R,4S,5R,6S)-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-5-hydroxy-4-[(2S,3S,4R,5R,6S)-5-hydroxy-6-methyl-3,4-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C55H94N2O40 — CID 91853568

About (2R,4S,5R,6S)-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-5-hydroxy-4-[(2S,3S,4R,5R,6S)-5-hydroxy-6-methyl-3,4-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4S,5R,6S)-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-5-hydroxy-4-[(2S,3S,4R,5R,6S)-5-hydroxy-6-methyl-3,4-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 91853568) has the molecular formula C55H94N2O40 and a molecular weight of 1423.33 g/mol. Its IUPAC name is (2R,4S,5R,6S)-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-5-hydroxy-4-[(2S,3S,4R,5R,6S)-5-hydroxy-6-methyl-3,4-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6S)-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-5-hydroxy-4-[(2S,3S,4R,5R,6S)-5-hydroxy-6-methyl-3,4-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 91853568
• Molecular Formula: C55H94N2O40
• Molecular Weight: 1423.33 g/mol
• Exact Mass: 1422.54
• IUPAC Name: (2R,4S,5R,6S)-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-5-hydroxy-4-[(2S,3S,4R,5R,6S)-5-hydroxy-6-methyl-3,4-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)[C@H](O)CO[C@]2(C(=O)O)C[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](CO)NC(C)=O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C55H94N2O40/c1-13-26(66)34(74)38(78)49(85-13)94-44-25(57-18(6)63)48(91-24(11-61)43(44)93-52-41(81)37(77)32(72)23(10-60)90-52)92-42(19(8-58)56-17(5)62)31(71)21(65)12-84-55(54(82)83)7-22(33(73)45(97-55)30(70)20(64)9-59)89-53-47(96-51-40(80)36(76)28(68)15(3)87-51)46(29(69)16(4)88-53)95-50-39(79)35(75)27(67)14(2)86-50/h13-16,19-53,58-61,64-81H,7-12H2,1-6H3,(H,56,62)(H,57,63)(H,82,83)/t13-,14-,15-,16-,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-,50-,51-,52-,53-,55+/m0/s1
• InChIKey: CNFDZKCYEMTCRI-IOQZUCSGSA-N
• XLogP: -15.21
• TPSA: 669.78 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 39
• Rotatable Bonds: 27
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1423.33
LogP ≤ 5	-15.21
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

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

The IUPAC name of (2R,4S,5R,6S)-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-5-hydroxy-4-[(2S,3S,4R,5R,6S)-5-hydroxy-6-methyl-3,4-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 91853568) is (2R,4S,5R,6S)-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-5-hydroxy-4-[(2S,3S,4R,5R,6S)-5-hydroxy-6-methyl-3,4-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

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

The canonical SMILES for (2R,4S,5R,6S)-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-5-hydroxy-4-[(2S,3S,4R,5R,6S)-5-hydroxy-6-methyl-3,4-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)[C@H](O)CO[C@]2(C(=O)O)C[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](CO)NC(C)=O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.

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

The InChIKey is CNFDZKCYEMTCRI-IOQZUCSGSA-N. The full InChI is InChI=1S/C55H94N2O40/c1-13-26(66)34(74)38(78)49(85-13)94-44-25(57-18(6)63)48(91-24(11-61)43(44)93-52-41(81)37(77)32(72)23(10-60)90-52)92-42(19(8-58)56-17(5)62)31(71)21(65)12-84-55(54(82)83)7-22(33(73)45(97-55)30(70)20(64)9-59)89-53-47(96-51-40(80)36(76)28(68)15(3)87-51)46(29(69)16(4)88-53)95-50-39(79)35(75)27(67)14(2)86-50/h13-16,19-53,58-61,64-81H,7-12H2,1-6H3,(H,56,62)(H,57,63)(H,82,83)/t13-,14-,15-,16-,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-,50-,51-,52-,53-,55+/m0/s1.

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

(2R,4S,5R,6S)-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-5-hydroxy-4-[(2S,3S,4R,5R,6S)-5-hydroxy-6-methyl-3,4-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1423.33 g/mol, XLogP of -15.21, 27 rotatable bonds, 25 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6S)-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-5-hydroxy-4-[(2S,3S,4R,5R,6S)-5-hydroxy-6-methyl-3,4-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 91853568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).