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

C22H38N2O16 — CID 67797870

IUPACN-[(2S,3S,4R,5S,6R)-2-[(2S,4R,5R,6R)-2-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](O[C@]2(NC(C)=O)C[C@](O)([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](CO)O2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H38N2O16/c1-7(28)23-12-15(32)13(30)10(4-26)38-20(12)40-22(24-8(2)29)6-21(36,18(35)11(5-27)39-22)19-17(34)16(33)14(31)9(3-25)37-19/h9-20,25-27,30-36H,3-6H2,1-2H3,(H,23,28)(H,24,29)/t9-,10-,11-,12+,13-,14+,15-,16+,17-,18-,19-,20+,21-,22+/m1/s1
InChIKeyXRTNYJKLNBAQGZ-FRWKSKMRSA-N
MW586.54 g/mol
LogP-7.55
Rot. Bonds8

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

N-[(2S,3S,4R,5S,6R)-2-[(2S,4R,5R,6R)-2-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 67797870) has the molecular formula C22H38N2O16 and a molecular weight of 586.54 g/mol. Its IUPAC name is N-[(2S,3S,4R,5S,6R)-2-[(2S,4R,5R,6R)-2-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S,4R,5S,6R)-2-[(2S,4R,5R,6R)-2-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID67797870
Molecular FormulaC22H38N2O16
Molecular Weight586.54 g/mol
Exact Mass586.22
IUPAC NameN-[(2S,3S,4R,5S,6R)-2-[(2S,4R,5R,6R)-2-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](O[C@]2(NC(C)=O)C[C@](O)([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](CO)O2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H38N2O16/c1-7(28)23-12-15(32)13(30)10(4-26)38-20(12)40-22(24-8(2)29)6-21(36,18(35)11(5-27)39-22)19-17(34)16(33)14(31)9(3-25)37-19/h9-20,25-27,30-36H,3-6H2,1-2H3,(H,23,28)(H,24,29)/t9-,10-,11-,12+,13-,14+,15-,16+,17-,18-,19-,20+,21-,22+/m1/s1
InChIKeyXRTNYJKLNBAQGZ-FRWKSKMRSA-N
XLogP-7.55
TPSA297.42 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.54
LogP ≤ 5-7.55
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70905078
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11608397
N-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11687336
N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4R,6R)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide
CID 122595050
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide
CID 14131348
N-[(2R,3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 7573789
N-[(3R,4R,5S,6R)-2-(2-ethoxyethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 174993947
N-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxan-3-yl]acetamide
CID 57114143
N-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide
CID 118054664
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,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
N-[(2R,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 71728408

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R,5S,6R)-2-[(2S,4R,5R,6R)-2-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3S,4R,5S,6R)-2-[(2S,4R,5R,6R)-2-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 67797870) is N-[(2S,3S,4R,5S,6R)-2-[(2S,4R,5R,6R)-2-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3S,4R,5S,6R)-2-[(2S,4R,5R,6R)-2-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3S,4R,5S,6R)-2-[(2S,4R,5R,6R)-2-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@H](O[C@]2(NC(C)=O)C[C@](O)([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](CO)O2)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(2S,3S,4R,5S,6R)-2-[(2S,4R,5R,6R)-2-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is XRTNYJKLNBAQGZ-FRWKSKMRSA-N. The full InChI is InChI=1S/C22H38N2O16/c1-7(28)23-12-15(32)13(30)10(4-26)38-20(12)40-22(24-8(2)29)6-21(36,18(35)11(5-27)39-22)19-17(34)16(33)14(31)9(3-25)37-19/h9-20,25-27,30-36H,3-6H2,1-2H3,(H,23,28)(H,24,29)/t9-,10-,11-,12+,13-,14+,15-,16+,17-,18-,19-,20+,21-,22+/m1/s1.
What are the key properties of N-[(2S,3S,4R,5S,6R)-2-[(2S,4R,5R,6R)-2-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2S,3S,4R,5S,6R)-2-[(2S,4R,5R,6R)-2-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 586.54 g/mol, XLogP of -7.55, 8 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R,5S,6R)-2-[(2S,4R,5R,6R)-2-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 67797870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).