(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C44H72N4O32 — CID 71298104

About (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 71298104) has the molecular formula C44H72N4O32 and a molecular weight of 1169.06 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 71298104
• Molecular Formula: C44H72N4O32
• Molecular Weight: 1169.06 g/mol
• Exact Mass: 1168.41
• IUPAC Name: (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-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@@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)OC(O)[C@@H]2NC(C)=O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[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]2O)[C@@H]1O
• InChI: InChI=1S/C44H72N4O32/c1-12(52)45-23-16(56)5-43(41(68)69,79-36(23)27(60)18(58)7-49)72-10-21-29(62)32(65)33(66)40(76-21)77-34-20(9-51)75-39(25(31(34)64)47-14(3)54)78-35-26(48-15(4)55)38(67)74-22(30(35)63)11-73-44(42(70)71)6-17(57)24(46-13(2)53)37(80-44)28(61)19(59)8-50/h16-40,49-51,56-67H,5-11H2,1-4H3,(H,45,52)(H,46,53)(H,47,54)(H,48,55)(H,68,69)(H,70,71)/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-,43+,44+/m0/s1
• InChIKey: OGWSXYIUPTXQMU-OCMIELJYSA-N
• XLogP: -12.94
• TPSA: 577.52 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.06
LogP ≤ 5	-12.94
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

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

The IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 71298104) is (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

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

The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-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@@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)OC(O)[C@@H]2NC(C)=O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[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]2O)[C@@H]1O.

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

The InChIKey is OGWSXYIUPTXQMU-OCMIELJYSA-N. The full InChI is InChI=1S/C44H72N4O32/c1-12(52)45-23-16(56)5-43(41(68)69,79-36(23)27(60)18(58)7-49)72-10-21-29(62)32(65)33(66)40(76-21)77-34-20(9-51)75-39(25(31(34)64)47-14(3)54)78-35-26(48-15(4)55)38(67)74-22(30(35)63)11-73-44(42(70)71)6-17(57)24(46-13(2)53)37(80-44)28(61)19(59)8-50/h16-40,49-51,56-67H,5-11H2,1-4H3,(H,45,52)(H,46,53)(H,47,54)(H,48,55)(H,68,69)(H,70,71)/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-,43+,44+/m0/s1.

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

(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1169.06 g/mol, XLogP of -12.94, 23 rotatable bonds, 21 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 71298104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).