N-[4-[[(2R,3S,6R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]oxy]phenyl]acetamide

C20H27NO10 — CID 66681402

IUPACN-[4-[[(2R,3S,6R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]oxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(O[C@@H]2C=C[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](CO)O2)cc1
InChIInChI=1S/C20H27NO10/c1-10(24)21-11-2-4-12(5-3-11)28-16-7-6-13(14(8-22)29-16)30-20-19(27)18(26)17(25)15(9-23)31-20/h2-7,13-20,22-23,25-27H,8-9H2,1H3,(H,21,24)/t13-,14+,15+,16-,17+,18+,19-,20-/m0/s1
InChIKeyBXIIQFKWHOMUQO-RWBBPXGKSA-N
MW441.43 g/mol
LogP-1.52
Rot. Bonds7

About N-[4-[[(2R,3S,6R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]oxy]phenyl]acetamide

N-[4-[[(2R,3S,6R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]oxy]phenyl]acetamide (PubChem CID 66681402) has the molecular formula C20H27NO10 and a molecular weight of 441.43 g/mol. Its IUPAC name is N-[4-[[(2R,3S,6R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]oxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(2R,3S,6R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]oxy]phenyl]acetamide
PubChem CID66681402
Molecular FormulaC20H27NO10
Molecular Weight441.43 g/mol
Exact Mass441.16
IUPAC NameN-[4-[[(2R,3S,6R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]oxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(O[C@@H]2C=C[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](CO)O2)cc1
InChIInChI=1S/C20H27NO10/c1-10(24)21-11-2-4-12(5-3-11)28-16-7-6-13(14(8-22)29-16)30-20-19(27)18(26)17(25)15(9-23)31-20/h2-7,13-20,22-23,25-27H,8-9H2,1H3,(H,21,24)/t13-,14+,15+,16-,17+,18+,19-,20-/m0/s1
InChIKeyBXIIQFKWHOMUQO-RWBBPXGKSA-N
XLogP-1.52
TPSA167.17 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.43
LogP ≤ 5-1.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[4-[[(2R,3S,6R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]oxy]phenyl]acetamide with MolForge

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Related Compounds

N-[4-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]acetamide
CID 56646361
N-[2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 3126957
N-[(2S,3S,4R,5R,6R)-2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124724080
N-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-oxooxan-2-yl]oxyphenyl]acetamide
CID 123766726
N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 42631742
N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide
CID 67135520
1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea
CID 101044992
2-methylsulfonyl-N-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
CID 53463319
N-[2-(4-aminophenoxy)-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 165150126
[(2R,3S,6R)-6-(4-acetamidophenoxy)-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 66681966
1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate
CID 162885041

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R,3S,6R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]oxy]phenyl]acetamide?
The IUPAC name of N-[4-[[(2R,3S,6R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]oxy]phenyl]acetamide (CID 66681402) is N-[4-[[(2R,3S,6R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]oxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(2R,3S,6R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]oxy]phenyl]acetamide?
The canonical SMILES for N-[4-[[(2R,3S,6R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]oxy]phenyl]acetamide is CC(=O)Nc1ccc(O[C@@H]2C=C[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](CO)O2)cc1.
What is the InChIKey of N-[4-[[(2R,3S,6R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]oxy]phenyl]acetamide?
The InChIKey is BXIIQFKWHOMUQO-RWBBPXGKSA-N. The full InChI is InChI=1S/C20H27NO10/c1-10(24)21-11-2-4-12(5-3-11)28-16-7-6-13(14(8-22)29-16)30-20-19(27)18(26)17(25)15(9-23)31-20/h2-7,13-20,22-23,25-27H,8-9H2,1H3,(H,21,24)/t13-,14+,15+,16-,17+,18+,19-,20-/m0/s1.
What are the key properties of N-[4-[[(2R,3S,6R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]oxy]phenyl]acetamide?
N-[4-[[(2R,3S,6R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]oxy]phenyl]acetamide has a molecular weight of 441.43 g/mol, XLogP of -1.52, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R,3S,6R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-6-yl]oxy]phenyl]acetamide is sourced from PubChem (CID 66681402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).