(2S,3R,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

C28H45N3O22 — CID 156615869

About (2S,3R,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

(2S,3R,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 156615869) has the molecular formula C28H45N3O22 and a molecular weight of 775.67 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 156615869
• Molecular Formula: C28H45N3O22
• Molecular Weight: 775.67 g/mol
• Exact Mass: 775.25
• IUPAC Name: (2S,3R,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](C(N)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@@H]1O
• InChI: InChI=1S/C28H45N3O22/c1-5(34)30-9-12(37)18(49-27-16(41)13(38)14(39)21(52-27)23(29)43)8(4-33)48-26(9)51-20-15(40)17(42)28(53-22(20)24(44)45)50-19-10(31-6(2)35)25(46)47-7(3-32)11(19)36/h7-22,25-28,32-33,36-42,46H,3-4H2,1-2H3,(H2,29,43)(H,30,34)(H,31,35)(H,44,45)/t7-,8-,9-,10-,11-,12-,13+,14-,15-,16-,17-,18+,19-,20-,21+,22+,25+,26-,27+,28-/m1/s1
• InChIKey: YLHLLZJBKNSBLQ-AEIQOJSDSA-N
• XLogP: -9.88
• TPSA: 405.50 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.67
LogP ≤ 5	-9.88
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3R,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 156615869) is (2S,3R,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3R,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

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

What is the InChIKey of (2S,3R,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is YLHLLZJBKNSBLQ-AEIQOJSDSA-N. The full InChI is InChI=1S/C28H45N3O22/c1-5(34)30-9-12(37)18(49-27-16(41)13(38)14(39)21(52-27)23(29)43)8(4-33)48-26(9)51-20-15(40)17(42)28(53-22(20)24(44)45)50-19-10(31-6(2)35)25(46)47-7(3-32)11(19)36/h7-22,25-28,32-33,36-42,46H,3-4H2,1-2H3,(H2,29,43)(H,30,34)(H,31,35)(H,44,45)/t7-,8-,9-,10-,11-,12-,13+,14-,15-,16-,17-,18+,19-,20-,21+,22+,25+,26-,27+,28-/m1/s1.

What are the key properties of (2S,3R,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

(2S,3R,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 775.67 g/mol, XLogP of -9.88, 12 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 156615869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).