N-[(3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-4-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C36H61N3O26 — CID 146672415

About N-[(3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-4-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-4-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 146672415) has the molecular formula C36H61N3O26 and a molecular weight of 951.88 g/mol. Its IUPAC name is N-[(3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-4-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-4-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 146672415
• Molecular Formula: C36H61N3O26
• Molecular Weight: 951.88 g/mol
• Exact Mass: 951.35
• IUPAC Name: N-[(3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-4-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CC(=O)NC1C(O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)O[C@H](CO)[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O
• InChI: InChI=1S/C36H61N3O26/c1-9(45)37-17-23(51)20(48)12(4-40)58-33(17)63-29-16(8-44)61-35(62-28-15(7-43)57-32(56)26(54)25(28)53)19(39-11(3)47)31(29)65-34-18(38-10(2)46)30(22(50)14(6-42)59-34)64-36-27(55)24(52)21(49)13(5-41)60-36/h12-36,40-44,48-56H,4-8H2,1-3H3,(H,37,45)(H,38,46)(H,39,47)/t12-,13-,14-,15-,16-,17-,18-,19?,20-,21+,22+,23-,24+,25-,26-,27-,28-,29+,30-,31-,32?,33?,34?,35?,36?/m1/s1
• InChIKey: FBTKGTSDCMIPMT-BVLMFALLSA-N
• XLogP: -11.49
• TPSA: 453.59 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.88
LogP ≤ 5	-11.49
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

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

The IUPAC name of N-[(3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-4-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 146672415) is N-[(3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-4-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

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

The canonical SMILES for N-[(3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-4-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)NC1C(O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)O[C@H](CO)[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O.

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

The InChIKey is FBTKGTSDCMIPMT-BVLMFALLSA-N. The full InChI is InChI=1S/C36H61N3O26/c1-9(45)37-17-23(51)20(48)12(4-40)58-33(17)63-29-16(8-44)61-35(62-28-15(7-43)57-32(56)26(54)25(28)53)19(39-11(3)47)31(29)65-34-18(38-10(2)46)30(22(50)14(6-42)59-34)64-36-27(55)24(52)21(49)13(5-41)60-36/h12-36,40-44,48-56H,4-8H2,1-3H3,(H,37,45)(H,38,46)(H,39,47)/t12-,13-,14-,15-,16-,17-,18-,19?,20-,21+,22+,23-,24+,25-,26-,27-,28-,29+,30-,31-,32?,33?,34?,35?,36?/m1/s1.

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

N-[(3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-4-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 951.88 g/mol, XLogP of -11.49, 16 rotatable bonds, 17 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-4-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 146672415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).