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

C36H59N3O29 — CID 146015867

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

(4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(3R,4S,5S,6R)-4-[(4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 146015867) has the molecular formula C36H59N3O29 and a molecular weight of 997.86 g/mol. Its IUPAC name is (4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(3R,4S,5S,6R)-4-[(4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(3R,4S,5S,6R)-4-[(4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 146015867
• Molecular Formula: C36H59N3O29
• Molecular Weight: 997.86 g/mol
• Exact Mass: 997.32
• IUPAC Name: (4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(3R,4S,5S,6R)-4-[(4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC(=O)N[C@@H]1[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](OC3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H](O)[C@@H](COC2(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O2)O[C@@H]1O
• InChI: InChI=1S/C36H59N3O29/c1-10(45)37-21-27(25(55)16(63-31(21)57)9-62-35(33(58)59)2-11(46)19(38-17(50)7-43)28(66-35)22(52)13(48)4-40)65-32-26(56)30(24(54)15(6-42)64-32)68-36(34(60)61)3-12(47)20(39-18(51)8-44)29(67-36)23(53)14(49)5-41/h11-16,19-32,40-44,46-49,52-57H,2-9H2,1H3,(H,37,45)(H,38,50)(H,39,51)(H,58,59)(H,60,61)/t11-,12-,13+,14+,15+,16+,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29+,30-,31-,32?,35?,36?/m0/s1
• InChIKey: PZFXQTGXQQHXKX-BDLMRYPKSA-N
• XLogP: -12.96
• TPSA: 529.96 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.86
LogP ≤ 5	-12.96
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

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

The IUPAC name of (4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(3R,4S,5S,6R)-4-[(4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 146015867) is (4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(3R,4S,5S,6R)-4-[(4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

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

The canonical SMILES for (4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(3R,4S,5S,6R)-4-[(4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@@H]1[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](OC3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H](O)[C@@H](COC2(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O2)O[C@@H]1O.

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

The InChIKey is PZFXQTGXQQHXKX-BDLMRYPKSA-N. The full InChI is InChI=1S/C36H59N3O29/c1-10(45)37-21-27(25(55)16(63-31(21)57)9-62-35(33(58)59)2-11(46)19(38-17(50)7-43)28(66-35)22(52)13(48)4-40)65-32-26(56)30(24(54)15(6-42)64-32)68-36(34(60)61)3-12(47)20(39-18(51)8-44)29(67-36)23(53)14(49)5-41/h11-16,19-32,40-44,46-49,52-57H,2-9H2,1H3,(H,37,45)(H,38,50)(H,39,51)(H,58,59)(H,60,61)/t11-,12-,13+,14+,15+,16+,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29+,30-,31-,32?,35?,36?/m0/s1.

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

(4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(3R,4S,5S,6R)-4-[(4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 997.86 g/mol, XLogP of -12.96, 21 rotatable bonds, 20 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(3R,4S,5S,6R)-4-[(4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 146015867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).