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

C49H82N2O37 — CID 146016693

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

(2S,4S,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 146016693) has the molecular formula C49H82N2O37 and a molecular weight of 1291.17 g/mol. Its IUPAC name is (2S,4S,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 146016693
• Molecular Formula: C49H82N2O37
• Molecular Weight: 1291.17 g/mol
• Exact Mass: 1290.46
• IUPAC Name: (2S,4S,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-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]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O[C@@H]4O[C@@H](C)C(O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H](O)[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@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]1O
• InChI: InChI=1S/C49H82N2O37/c1-11-23(59)31(67)34(70)44(77-11)80-16-5-49(48(74)75,87-39(27(16)63)25(61)15(58)6-52)88-40-28(64)18(8-54)81-46(36(40)72)85-38-22(51-14(4)57)42(73)79-20(29(38)65)10-76-43-21(50-13(3)56)30(66)37(19(9-55)83-43)84-47-41(33(69)26(62)17(7-53)82-47)86-45-35(71)32(68)24(60)12(2)78-45/h11-12,15-47,52-55,58-73H,5-10H2,1-4H3,(H,50,56)(H,51,57)(H,74,75)/t11-,12-,15+,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-,45-,46-,47-,49-/m0/s1
• InChIKey: BEOOSOXLZOFHLD-KKLZOTTISA-N
• XLogP: -14.73
• TPSA: 620.09 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 36
• Rotatable Bonds: 22
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.17
LogP ≤ 5	-14.73
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

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

The IUPAC name of (2S,4S,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 146016693) is (2S,4S,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

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

The canonical SMILES for (2S,4S,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-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]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O[C@@H]4O[C@@H](C)C(O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H](O)[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@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]1O.

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

The InChIKey is BEOOSOXLZOFHLD-KKLZOTTISA-N. The full InChI is InChI=1S/C49H82N2O37/c1-11-23(59)31(67)34(70)44(77-11)80-16-5-49(48(74)75,87-39(27(16)63)25(61)15(58)6-52)88-40-28(64)18(8-54)81-46(36(40)72)85-38-22(51-14(4)57)42(73)79-20(29(38)65)10-76-43-21(50-13(3)56)30(66)37(19(9-55)83-43)84-47-41(33(69)26(62)17(7-53)82-47)86-45-35(71)32(68)24(60)12(2)78-45/h11-12,15-47,52-55,58-73H,5-10H2,1-4H3,(H,50,56)(H,51,57)(H,74,75)/t11-,12-,15+,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-,45-,46-,47-,49-/m0/s1.

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

(2S,4S,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1291.17 g/mol, XLogP of -14.73, 22 rotatable bonds, 23 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 146016693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).