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

C22H38N2O16 — CID 91856416

IUPACN-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H38N2O16/c1-6(27)23-11-16(32)13(29)8(3-25)38-21(11)36-5-10-15(31)18(34)19(20(35)37-10)40-22-12(24-7(2)28)17(33)14(30)9(4-26)39-22/h8-22,25-26,29-35H,3-5H2,1-2H3,(H,23,27)(H,24,28)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21-,22+/m1/s1
InChIKeyBXRRYGIADZNPJE-GIENESBSSA-N
MW586.54 g/mol
LogP-7.29
Rot. Bonds9

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

N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 91856416) has the molecular formula C22H38N2O16 and a molecular weight of 586.54 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID91856416
Molecular FormulaC22H38N2O16
Molecular Weight586.54 g/mol
Exact Mass586.22
IUPAC NameN-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H38N2O16/c1-6(27)23-11-16(32)13(29)8(3-25)38-21(11)36-5-10-15(31)18(34)19(20(35)37-10)40-22-12(24-7(2)28)17(33)14(30)9(4-26)39-22/h8-22,25-26,29-35H,3-5H2,1-2H3,(H,23,27)(H,24,28)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21-,22+/m1/s1
InChIKeyBXRRYGIADZNPJE-GIENESBSSA-N
XLogP-7.29
TPSA286.42 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.54
LogP ≤ 5-7.29
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Analyze N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide with MolForge

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Related Compounds

N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91846219
N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide
CID 146016835
N-[(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 162939348
N-[(2R,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]acetamide
CID 91854795
N-[(2R,5R)-6-[[(2R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]acetamide
CID 131700243
N-[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R,6R)-5-acetamido-4-[(3R,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91857869
N-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91853075
N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91859982
N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91853848
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91848898
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[(2S,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 176511806
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4R,5R)-4,5,6-trihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
CID 91858781

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 91856416) is N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is BXRRYGIADZNPJE-GIENESBSSA-N. The full InChI is InChI=1S/C22H38N2O16/c1-6(27)23-11-16(32)13(29)8(3-25)38-21(11)36-5-10-15(31)18(34)19(20(35)37-10)40-22-12(24-7(2)28)17(33)14(30)9(4-26)39-22/h8-22,25-26,29-35H,3-5H2,1-2H3,(H,23,27)(H,24,28)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21-,22+/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 586.54 g/mol, XLogP of -7.29, 9 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 91856416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).