N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C25H44N2O18 — CID 91850175

About N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 91850175) has the molecular formula C25H44N2O18 and a molecular weight of 660.62 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 91850175
• Molecular Formula: C25H44N2O18
• Molecular Weight: 660.62 g/mol
• Exact Mass: 660.26
• IUPAC Name: N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OC(CO)CO)[C@@H]3NC(C)=O)O[C@H]2[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C25H44N2O18/c1-8(33)26-14-18(38)16(36)12(6-31)41-23(14)45-22-19(39)25(43-20(22)11(35)5-30)44-21-15(27-9(2)34)24(40-10(3-28)4-29)42-13(7-32)17(21)37/h10-25,28-32,35-39H,3-7H2,1-2H3,(H,26,33)(H,27,34)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21-,22-,23+,24+,25+/m1/s1
• InChIKey: MFHLAXGQLHRTEF-JXIBOAIHSA-N
• XLogP: -7.91
• TPSA: 315.88 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.62
LogP ≤ 5	-7.91
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 91850175) is N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OC(CO)CO)[C@@H]3NC(C)=O)O[C@H]2[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is MFHLAXGQLHRTEF-JXIBOAIHSA-N. The full InChI is InChI=1S/C25H44N2O18/c1-8(33)26-14-18(38)16(36)12(6-31)41-23(14)45-22-19(39)25(43-20(22)11(35)5-30)44-21-15(27-9(2)34)24(40-10(3-28)4-29)42-13(7-32)17(21)37/h10-25,28-32,35-39H,3-7H2,1-2H3,(H,26,33)(H,27,34)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21-,22-,23+,24+,25+/m1/s1.

What are the key properties of N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 660.62 g/mol, XLogP of -7.91, 14 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 91850175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).