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

C34H56N2O25 — CID 91851692

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

(2S,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 91851692) has the molecular formula C34H56N2O25 and a molecular weight of 892.81 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 91851692
• Molecular Formula: C34H56N2O25
• Molecular Weight: 892.81 g/mol
• Exact Mass: 892.32
• IUPAC Name: (2S,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O[C@H]3O[C@H](C(=O)O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O
• InChI: InChI=1S/C34H56N2O25/c1-7-15(41)19(45)21(47)32(53-7)58-25-14(36-10(4)40)31(56-12(6-38)18(25)44)60-27-20(46)22(48)33(61-28(27)29(50)51)59-26-16(42)8(2)54-34(23(26)49)57-24-13(35-9(3)39)30(52)55-11(5-37)17(24)43/h7-8,11-28,30-34,37-38,41-49,52H,5-6H2,1-4H3,(H,35,39)(H,36,40)(H,50,51)/t7-,8-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21-,22+,23-,24+,25+,26+,27-,28-,30+,31+,32-,33-,34-/m0/s1
• InChIKey: WLJFZZGJVULURQ-WYDPDORXSA-N
• XLogP: -9.49
• TPSA: 421.33 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.81
LogP ≤ 5	-9.49
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 91851692) is (2S,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

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

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

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

The InChIKey is WLJFZZGJVULURQ-WYDPDORXSA-N. The full InChI is InChI=1S/C34H56N2O25/c1-7-15(41)19(45)21(47)32(53-7)58-25-14(36-10(4)40)31(56-12(6-38)18(25)44)60-27-20(46)22(48)33(61-28(27)29(50)51)59-26-16(42)8(2)54-34(23(26)49)57-24-13(35-9(3)39)30(52)55-11(5-37)17(24)43/h7-8,11-28,30-34,37-38,41-49,52H,5-6H2,1-4H3,(H,35,39)(H,36,40)(H,50,51)/t7-,8-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21-,22+,23-,24+,25+,26+,27-,28-,30+,31+,32-,33-,34-/m0/s1.

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

(2S,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 892.81 g/mol, XLogP of -9.49, 13 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91851692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).