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

C20H29NO10S — CID 11027167

IUPACN-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1Sc1ccccc1
InChIInChI=1S/C20H29NO10S/c1-9(24)21-13-15(26)18(31-19-17(28)16(27)14(25)11(7-22)29-19)12(8-23)30-20(13)32-10-5-3-2-4-6-10/h2-6,11-20,22-23,25-28H,7-8H2,1H3,(H,21,24)/t11-,12-,13-,14+,15-,16+,17-,18-,19+,20+/m1/s1
InChIKeyDETWGQPMNDKRBD-NQTLPEFZSA-N
MW475.52 g/mol
LogP-2.45
Rot. Bonds7

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

N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (PubChem CID 11027167) has the molecular formula C20H29NO10S and a molecular weight of 475.52 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
PubChem CID11027167
Molecular FormulaC20H29NO10S
Molecular Weight475.52 g/mol
Exact Mass475.15
IUPAC NameN-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1Sc1ccccc1
InChIInChI=1S/C20H29NO10S/c1-9(24)21-13-15(26)18(31-19-17(28)16(27)14(25)11(7-22)29-19)12(8-23)30-20(13)32-10-5-3-2-4-6-10/h2-6,11-20,22-23,25-28H,7-8H2,1H3,(H,21,24)/t11-,12-,13-,14+,15-,16+,17-,18-,19+,20+/m1/s1
InChIKeyDETWGQPMNDKRBD-NQTLPEFZSA-N
XLogP-2.45
TPSA178.17 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500475.52
LogP ≤ 5-2.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide with MolForge

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Related Compounds

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N-((2S,3R,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-(phenylthio)tetrahydro-2H-pyran-3-yl)acetamide
CID 11908813
N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-6-[5-[2-[bis[2-[5-[(3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylsulfanyl]ethyl]-phenylsilyl]ethylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 44431269
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl]acetamide
CID 3606867
(5-Acetamido-3,4-diacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 3777629
1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25314430
[(3R,4R,6S)-3,4-diacetyloxy-6-[(3R,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 59624126
N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[3-(trifluoromethyl)phenyl]sulfanylethoxy]ethoxy]ethyl]oxan-3-yl]acetamide
CID 66650601
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CID 68034680
[(3S,4R,6S)-3,4-diacetyloxy-6-[(3S,4R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 89000512
[(3S,4R,6S)-3,4-diacetyloxy-6-[(3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 89000518
N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[3-(trifluoromethyl)phenyl]sulfanylethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide
CID 145855921

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (CID 11027167) is N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1Sc1ccccc1.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
The InChIKey is DETWGQPMNDKRBD-NQTLPEFZSA-N. The full InChI is InChI=1S/C20H29NO10S/c1-9(24)21-13-15(26)18(31-19-17(28)16(27)14(25)11(7-22)29-19)12(8-23)30-20(13)32-10-5-3-2-4-6-10/h2-6,11-20,22-23,25-28H,7-8H2,1H3,(H,21,24)/t11-,12-,13-,14+,15-,16+,17-,18-,19+,20+/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide has a molecular weight of 475.52 g/mol, XLogP of -2.45, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 11027167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).