(2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexoxy]-4-hydroxyoxane-2-carboxylic acid

C30H51N3O22 — CID 171123385

About (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexoxy]-4-hydroxyoxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 171123385) has the molecular formula C30H51N3O22 and a molecular weight of 805.74 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexoxy]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 171123385
• Molecular Formula: C30H51N3O22
• Molecular Weight: 805.74 g/mol
• Exact Mass: 805.30
• IUPAC Name: (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexoxy]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](OC[C@@H](O)[C@H](O)[C@H](O)[C@H](CO)NC(C)=O)(C(=O)O)C[C@H](O)[C@H]2NC(C)=O)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C30H51N3O22/c1-10(37)31-13(6-34)21(44)22(45)17(43)9-52-29(27(48)49)4-14(40)20(33-12(3)39)26(54-29)24(47)18(8-36)53-30(28(50)51)5-15(41)19(32-11(2)38)25(55-30)23(46)16(42)7-35/h13-26,34-36,40-47H,4-9H2,1-3H3,(H,31,37)(H,32,38)(H,33,39)(H,48,49)(H,50,51)/t13-,14-,15-,16+,17+,18+,19+,20+,21+,22-,23+,24+,25+,26+,29+,30+/m0/s1
• InChIKey: OKXZBPZCHXHINB-LPEWPUIYSA-N
• XLogP: -9.09
• TPSA: 421.35 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.74
LogP ≤ 5	-9.09
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexoxy]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexoxy]-4-hydroxyoxane-2-carboxylic acid (CID 171123385) is (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexoxy]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexoxy]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexoxy]-4-hydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](OC[C@@H](O)[C@H](O)[C@H](O)[C@H](CO)NC(C)=O)(C(=O)O)C[C@H](O)[C@H]2NC(C)=O)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexoxy]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is OKXZBPZCHXHINB-LPEWPUIYSA-N. The full InChI is InChI=1S/C30H51N3O22/c1-10(37)31-13(6-34)21(44)22(45)17(43)9-52-29(27(48)49)4-14(40)20(33-12(3)39)26(54-29)24(47)18(8-36)53-30(28(50)51)5-15(41)19(32-11(2)38)25(55-30)23(46)16(42)7-35/h13-26,34-36,40-47H,4-9H2,1-3H3,(H,31,37)(H,32,38)(H,33,39)(H,48,49)(H,50,51)/t13-,14-,15-,16+,17+,18+,19+,20+,21+,22-,23+,24+,25+,26+,29+,30+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexoxy]-4-hydroxyoxane-2-carboxylic acid?

(2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 805.74 g/mol, XLogP of -9.09, 20 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171123385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).