N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(1-hydroxy-3-oxopropan-2-yl)oxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C31H52N2O21 — CID 171123434

About N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(1-hydroxy-3-oxopropan-2-yl)oxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(1-hydroxy-3-oxopropan-2-yl)oxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 171123434) has the molecular formula C31H52N2O21 and a molecular weight of 788.75 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(1-hydroxy-3-oxopropan-2-yl)oxy-6-methyloxan-4-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,5S,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(1-hydroxy-3-oxopropan-2-yl)oxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 171123434
• Molecular Formula: C31H52N2O21
• Molecular Weight: 788.75 g/mol
• Exact Mass: 788.31
• IUPAC Name: N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(1-hydroxy-3-oxopropan-2-yl)oxy-6-methyloxan-4-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](C)O[C@@H](OC(C=O)CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C31H52N2O21/c1-9-18(40)23(45)24(46)30(47-9)52-25-17(33-12(4)39)29(51-15(8-37)21(25)43)54-27-26(19(41)10(2)48-31(27)49-13(5-34)6-35)53-28-16(32-11(3)38)22(44)20(42)14(7-36)50-28/h5,9-10,13-31,35-37,40-46H,6-8H2,1-4H3,(H,32,38)(H,33,39)/t9-,10-,13?,14+,15+,16+,17+,18-,19-,20+,21-,22+,23+,24+,25+,26+,27+,28-,29-,30-,31-/m0/s1
• InChIKey: QMRMUIRQWKLRDB-JUVQCBMYSA-N
• XLogP: -7.82
• TPSA: 351.41 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.75
LogP ≤ 5	-7.82
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(1-hydroxy-3-oxopropan-2-yl)oxy-6-methyloxan-4-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,5S,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(1-hydroxy-3-oxopropan-2-yl)oxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 171123434) is N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(1-hydroxy-3-oxopropan-2-yl)oxy-6-methyloxan-4-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,5S,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(1-hydroxy-3-oxopropan-2-yl)oxy-6-methyloxan-4-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,5S,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(1-hydroxy-3-oxopropan-2-yl)oxy-6-methyloxan-4-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](C)O[C@@H](OC(C=O)CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2NC(C)=O)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,5S,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(1-hydroxy-3-oxopropan-2-yl)oxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is QMRMUIRQWKLRDB-JUVQCBMYSA-N. The full InChI is InChI=1S/C31H52N2O21/c1-9-18(40)23(45)24(46)30(47-9)52-25-17(33-12(4)39)29(51-15(8-37)21(25)43)54-27-26(19(41)10(2)48-31(27)49-13(5-34)6-35)53-28-16(32-11(3)38)22(44)20(42)14(7-36)50-28/h5,9-10,13-31,35-37,40-46H,6-8H2,1-4H3,(H,32,38)(H,33,39)/t9-,10-,13?,14+,15+,16+,17+,18-,19-,20+,21-,22+,23+,24+,25+,26+,27+,28-,29-,30-,31-/m0/s1.

What are the key properties of N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(1-hydroxy-3-oxopropan-2-yl)oxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(1-hydroxy-3-oxopropan-2-yl)oxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 788.75 g/mol, XLogP of -7.82, 14 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(1-hydroxy-3-oxopropan-2-yl)oxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 171123434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).