(2S,3S,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-6-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C37H61NO28 — CID 91845575

About (2S,3S,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-6-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-6-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 91845575) has the molecular formula C37H61NO28 and a molecular weight of 967.87 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-6-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-6-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 91845575
• Molecular Formula: C37H61NO28
• Molecular Weight: 967.87 g/mol
• Exact Mass: 967.34
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-6-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C)[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)[C@H]3O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C37H61NO28/c1-7-14(42)27(24(52)36(56-7)61-25-9(3)58-33(23(51)20(25)48)62-26-13(38-10(4)41)32(55)59-12(6-40)17(26)45)63-37-30(66-35-22(50)18(46)19(47)29(65-35)31(53)54)28(15(43)8(2)57-37)64-34-21(49)16(44)11(5-39)60-34/h7-9,11-30,32-37,39-40,42-52,55H,5-6H2,1-4H3,(H,38,41)(H,53,54)/t7-,8-,9-,11+,12+,13+,14-,15-,16+,17+,18-,19-,20-,21+,22+,23+,24+,25-,26+,27+,28+,29-,30+,32?,33+,34-,35+,36+,37-/m0/s1
• InChIKey: XZCOZALDNNFKAN-DWFQQQDJSA-N
• XLogP: -10.14
• TPSA: 451.15 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.87
LogP ≤ 5	-10.14
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-6-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 91845575) is (2S,3S,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-6-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

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

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

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

The InChIKey is XZCOZALDNNFKAN-DWFQQQDJSA-N. The full InChI is InChI=1S/C37H61NO28/c1-7-14(42)27(24(52)36(56-7)61-25-9(3)58-33(23(51)20(25)48)62-26-13(38-10(4)41)32(55)59-12(6-40)17(26)45)63-37-30(66-35-22(50)18(46)19(47)29(65-35)31(53)54)28(15(43)8(2)57-37)64-34-21(49)16(44)11(5-39)60-34/h7-9,11-30,32-37,39-40,42-52,55H,5-6H2,1-4H3,(H,38,41)(H,53,54)/t7-,8-,9-,11+,12+,13+,14-,15-,16+,17+,18-,19-,20-,21+,22+,23+,24+,25-,26+,27+,28+,29-,30+,32?,33+,34-,35+,36+,37-/m0/s1.

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

(2S,3S,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-6-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 967.87 g/mol, XLogP of -10.14, 14 rotatable bonds, 16 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-6-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91845575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).