(2S,4R,5R,6S)-5-acetamido-2-[[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2S,3S,4R,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5S)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-3-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C37H62N2O29 — CID 124934389

About (2S,4R,5R,6S)-5-acetamido-2-[[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2S,3S,4R,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5S)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-3-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4R,5R,6S)-5-acetamido-2-[[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2S,3S,4R,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5S)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-3-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 124934389) has the molecular formula C37H62N2O29 and a molecular weight of 998.89 g/mol. Its IUPAC name is (2S,4R,5R,6S)-5-acetamido-2-[[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2S,3S,4R,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5S)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-3-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R,5R,6S)-5-acetamido-2-[[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2S,3S,4R,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5S)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-3-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 124934389
• Molecular Formula: C37H62N2O29
• Molecular Weight: 998.89 g/mol
• Exact Mass: 998.34
• IUPAC Name: (2S,4R,5R,6S)-5-acetamido-2-[[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2S,3S,4R,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5S)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-3-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]([C@H](O)[C@H](O)C=O)[C@H](O)CO)O[C@@H](CO)[C@@H]2O)O[C@H](CO[C@@]2(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)[C@@H]([C@H](O)[C@@H](O)CO)O2)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C37H62N2O29/c1-10(45)38-19-12(47)3-37(36(59)60,68-31(19)22(52)14(49)5-41)61-9-18-25(55)30(66-34-27(57)26(56)23(53)16(7-43)62-34)20(39-11(2)46)33(64-18)67-32-24(54)17(8-44)63-35(28(32)58)65-29(15(50)6-42)21(51)13(48)4-40/h4,12-35,41-44,47-58H,3,5-9H2,1-2H3,(H,38,45)(H,39,46)(H,59,60)/t12-,13-,14+,15-,16-,17+,18-,19-,20-,21-,22-,23-,24+,25-,26+,27+,28+,29-,30+,31+,32-,33+,34+,35-,37+/m1/s1
• InChIKey: SFMRPVLZMVJKGZ-WWVUDWTJSA-N
• XLogP: -12.59
• TPSA: 510.09 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.89
LogP ≤ 5	-12.59
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,4R,5R,6S)-5-acetamido-2-[[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2S,3S,4R,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5S)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-3-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 124934389) is (2S,4R,5R,6S)-5-acetamido-2-[[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2S,3S,4R,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5S)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-3-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

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

The canonical SMILES for (2S,4R,5R,6S)-5-acetamido-2-[[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2S,3S,4R,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5S)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-3-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]([C@H](O)[C@H](O)C=O)[C@H](O)CO)O[C@@H](CO)[C@@H]2O)O[C@H](CO[C@@]2(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)[C@@H]([C@H](O)[C@@H](O)CO)O2)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

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

The InChIKey is SFMRPVLZMVJKGZ-WWVUDWTJSA-N. The full InChI is InChI=1S/C37H62N2O29/c1-10(45)38-19-12(47)3-37(36(59)60,68-31(19)22(52)14(49)5-41)61-9-18-25(55)30(66-34-27(57)26(56)23(53)16(7-43)62-34)20(39-11(2)46)33(64-18)67-32-24(54)17(8-44)63-35(28(32)58)65-29(15(50)6-42)21(51)13(48)4-40/h4,12-35,41-44,47-58H,3,5-9H2,1-2H3,(H,38,45)(H,39,46)(H,59,60)/t12-,13-,14+,15-,16-,17+,18-,19-,20-,21-,22-,23-,24+,25-,26+,27+,28+,29-,30+,31+,32-,33+,34+,35-,37+/m1/s1.

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

(2S,4R,5R,6S)-5-acetamido-2-[[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2S,3S,4R,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5S)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-3-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 998.89 g/mol, XLogP of -12.59, 22 rotatable bonds, 19 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5R,6S)-5-acetamido-2-[[(2R,3S,4S,5R,6S)-5-acetamido-6-[(2S,3S,4R,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5S)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-3-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 124934389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).