(2R,4S,5R,6R)-5-acetamido-2-[2-[[(2R,3R,4S,6S)-6-carboxy-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-2-oxoethoxy]-6-[(1S,2R)-1,3-dihydroxy-2-methoxypropyl]-4-hydroxyoxane-2-carboxylic acid

C35H57FN2O27 — CID 102347331

About (2R,4S,5R,6R)-5-acetamido-2-[2-[[(2R,3R,4S,6S)-6-carboxy-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-2-oxoethoxy]-6-[(1S,2R)-1,3-dihydroxy-2-methoxypropyl]-4-hydroxyoxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-2-[2-[[(2R,3R,4S,6S)-6-carboxy-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-2-oxoethoxy]-6-[(1S,2R)-1,3-dihydroxy-2-methoxypropyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 102347331) has the molecular formula C35H57FN2O27 and a molecular weight of 956.83 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-2-[2-[[(2R,3R,4S,6S)-6-carboxy-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-2-oxoethoxy]-6-[(1S,2R)-1,3-dihydroxy-2-methoxypropyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-5-acetamido-2-[2-[[(2R,3R,4S,6S)-6-carboxy-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-2-oxoethoxy]-6-[(1S,2R)-1,3-dihydroxy-2-methoxypropyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 102347331
• Molecular Formula: C35H57FN2O27
• Molecular Weight: 956.83 g/mol
• Exact Mass: 956.31
• IUPAC Name: (2R,4S,5R,6R)-5-acetamido-2-[2-[[(2R,3R,4S,6S)-6-carboxy-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-2-oxoethoxy]-6-[(1S,2R)-1,3-dihydroxy-2-methoxypropyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CO[C@H](CO)[C@@H](O)[C@@H]1O[C@@](OCC(=O)N[C@H]2[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](F)O[C@@H]4CO)[C@@H]3O)(C(=O)O)C[C@@H]2O)(C(=O)O)C[C@H](O)[C@H]1NC(C)=O
• InChI: InChI=1S/C35H57FN2O27/c1-10(43)37-18-11(44)3-34(32(54)55,63-28(18)21(49)14(6-40)58-2)59-9-17(47)38-19-12(45)4-35(33(56)57,64-27(19)20(48)13(46)5-39)65-29-22(50)15(7-41)61-31(25(29)53)62-26-16(8-42)60-30(36)24(52)23(26)51/h11-16,18-31,39-42,44-46,48-53H,3-9H2,1-2H3,(H,37,43)(H,38,47)(H,54,55)(H,56,57)/t11-,12-,13+,14+,15+,16+,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28+,29-,30-,31-,34+,35-/m0/s1
• InChIKey: WBJFHQHLUNZKFR-AZNPAUHUSA-N
• XLogP: -10.45
• TPSA: 469.63 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.83
LogP ≤ 5	-10.45
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[2-[[(2R,3R,4S,6S)-6-carboxy-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-2-oxoethoxy]-6-[(1S,2R)-1,3-dihydroxy-2-methoxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[2-[[(2R,3R,4S,6S)-6-carboxy-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-2-oxoethoxy]-6-[(1S,2R)-1,3-dihydroxy-2-methoxypropyl]-4-hydroxyoxane-2-carboxylic acid (CID 102347331) is (2R,4S,5R,6R)-5-acetamido-2-[2-[[(2R,3R,4S,6S)-6-carboxy-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-2-oxoethoxy]-6-[(1S,2R)-1,3-dihydroxy-2-methoxypropyl]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-2-[2-[[(2R,3R,4S,6S)-6-carboxy-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-2-oxoethoxy]-6-[(1S,2R)-1,3-dihydroxy-2-methoxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-2-[2-[[(2R,3R,4S,6S)-6-carboxy-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-2-oxoethoxy]-6-[(1S,2R)-1,3-dihydroxy-2-methoxypropyl]-4-hydroxyoxane-2-carboxylic acid is CO[C@H](CO)[C@@H](O)[C@@H]1O[C@@](OCC(=O)N[C@H]2[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](F)O[C@@H]4CO)[C@@H]3O)(C(=O)O)C[C@@H]2O)(C(=O)O)C[C@H](O)[C@H]1NC(C)=O.

What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-2-[2-[[(2R,3R,4S,6S)-6-carboxy-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-2-oxoethoxy]-6-[(1S,2R)-1,3-dihydroxy-2-methoxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is WBJFHQHLUNZKFR-AZNPAUHUSA-N. The full InChI is InChI=1S/C35H57FN2O27/c1-10(43)37-18-11(44)3-34(32(54)55,63-28(18)21(49)14(6-40)58-2)59-9-17(47)38-19-12(45)4-35(33(56)57,64-27(19)20(48)13(46)5-39)65-29-22(50)15(7-41)61-31(25(29)53)62-26-16(8-42)60-30(36)24(52)23(26)51/h11-16,18-31,39-42,44-46,48-53H,3-9H2,1-2H3,(H,37,43)(H,38,47)(H,54,55)(H,56,57)/t11-,12-,13+,14+,15+,16+,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28+,29-,30-,31-,34+,35-/m0/s1.

What are the key properties of (2R,4S,5R,6R)-5-acetamido-2-[2-[[(2R,3R,4S,6S)-6-carboxy-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-2-oxoethoxy]-6-[(1S,2R)-1,3-dihydroxy-2-methoxypropyl]-4-hydroxyoxane-2-carboxylic acid?

(2R,4S,5R,6R)-5-acetamido-2-[2-[[(2R,3R,4S,6S)-6-carboxy-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-2-oxoethoxy]-6-[(1S,2R)-1,3-dihydroxy-2-methoxypropyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 956.83 g/mol, XLogP of -10.45, 20 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-5-acetamido-2-[2-[[(2R,3R,4S,6S)-6-carboxy-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-2-oxoethoxy]-6-[(1S,2R)-1,3-dihydroxy-2-methoxypropyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 102347331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).