(2S,4S,5R,6R)-5-acetamido-2-[(3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C29H49N3O21 — CID 101366234

About (2S,4S,5R,6R)-5-acetamido-2-[(3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-5-acetamido-2-[(3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 101366234) has the molecular formula C29H49N3O21 and a molecular weight of 775.71 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-2-[(3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-5-acetamido-2-[(3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 101366234
• Molecular Formula: C29H49N3O21
• Molecular Weight: 775.71 g/mol
• Exact Mass: 775.29
• IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)OC(O[C@H]3[C@@H](O)[C@@H](CO)OC(O[C@H](C)[C@H](N)C(=O)O)[C@@H]3NC(C)=O)[C@@H]2O)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C29H49N3O21/c1-8(15(30)25(44)45)48-26-17(32-10(3)37)22(19(41)13(6-34)49-26)51-27-21(43)24(20(42)14(7-35)50-27)53-29(28(46)47)4-11(38)16(31-9(2)36)23(52-29)18(40)12(39)5-33/h8,11-24,26-27,33-35,38-43H,4-7,30H2,1-3H3,(H,31,36)(H,32,37)(H,44,45)(H,46,47)/t8-,11+,12-,13-,14-,15+,16-,17-,18-,19+,20+,21-,22-,23-,24+,26?,27?,29+/m1/s1
• InChIKey: ZFYMJUHGKSFWFK-QNQYYGDESA-N
• XLogP: -8.25
• TPSA: 396.27 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.71
LogP ≤ 5	-8.25
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[(3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 101366234) is (2S,4S,5R,6R)-5-acetamido-2-[(3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

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

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

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

The InChIKey is ZFYMJUHGKSFWFK-QNQYYGDESA-N. The full InChI is InChI=1S/C29H49N3O21/c1-8(15(30)25(44)45)48-26-17(32-10(3)37)22(19(41)13(6-34)49-26)51-27-21(43)24(20(42)14(7-35)50-27)53-29(28(46)47)4-11(38)16(31-9(2)36)23(52-29)18(40)12(39)5-33/h8,11-24,26-27,33-35,38-43H,4-7,30H2,1-3H3,(H,31,36)(H,32,37)(H,44,45)(H,46,47)/t8-,11+,12-,13-,14-,15+,16-,17-,18-,19+,20+,21-,22-,23-,24+,26?,27?,29+/m1/s1.

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

(2S,4S,5R,6R)-5-acetamido-2-[(3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 775.71 g/mol, XLogP of -8.25, 16 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-5-acetamido-2-[(3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 101366234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).