(3R,4R)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfinyl-4-[2-methyl-4-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one

C36H34FNO8S — CID 143328290

IUPAC(3R,4R)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfinyl-4-[2-methyl-4-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one
SMILESCc1cc(-c2ccc(C3O[C@H](CO)[C@@H](O)[C@H](O)C3O)cc2)ccc1[C@@H]1[C@@H](S(=O)CC(=O)c2ccc(F)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C36H34FNO8S/c1-20-17-24(21-7-9-23(10-8-21)34-33(43)32(42)31(41)29(18-39)46-34)13-16-27(20)30-35(36(44)38(30)26-5-3-2-4-6-26)47(45)19-28(40)22-11-14-25(37)15-12-22/h2-17,29-35,39,41-43H,18-19H2,1H3/t29-,30-,31-,32+,33?,34?,35-,47?/m1/s1
InChIKeyMAHZAKVJIXMUOU-RSSBCYHPSA-N
MW659.73 g/mol
LogP3.40
Rot. Bonds9

About (3R,4R)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfinyl-4-[2-methyl-4-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one

(3R,4R)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfinyl-4-[2-methyl-4-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one (PubChem CID 143328290) has the molecular formula C36H34FNO8S and a molecular weight of 659.73 g/mol. Its IUPAC name is (3R,4R)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfinyl-4-[2-methyl-4-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfinyl-4-[2-methyl-4-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one
PubChem CID143328290
Molecular FormulaC36H34FNO8S
Molecular Weight659.73 g/mol
Exact Mass659.20
IUPAC Name(3R,4R)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfinyl-4-[2-methyl-4-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one
SMILESCc1cc(-c2ccc(C3O[C@H](CO)[C@@H](O)[C@H](O)C3O)cc2)ccc1[C@@H]1[C@@H](S(=O)CC(=O)c2ccc(F)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C36H34FNO8S/c1-20-17-24(21-7-9-23(10-8-21)34-33(43)32(42)31(41)29(18-39)46-34)13-16-27(20)30-35(36(44)38(30)26-5-3-2-4-6-26)47(45)19-28(40)22-11-14-25(37)15-12-22/h2-17,29-35,39,41-43H,18-19H2,1H3/t29-,30-,31-,32+,33?,34?,35-,47?/m1/s1
InChIKeyMAHZAKVJIXMUOU-RSSBCYHPSA-N
XLogP3.40
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.73
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R,4R)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfinyl-4-[2-methyl-4-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one with MolForge

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Related Compounds

(4S,6S)-6-[2-[(2R,3R)-3-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxo-1-phenylazetidin-2-yl]-5-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91473150
(4S,6S)-6-[2-[(2R,3R)-3-[(2R)-2-[(2S,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethyl]sulfinyl-4-oxo-1-phenylazetidin-2-yl]-5-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90685343
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]azetidin-2-one
CID 69127064
(3R,4S)-3-[(3S)-3-(3-fluorophenyl)-3-hydroxypropyl]-4-[3-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one
CID 69258486
(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-methyl-3-(4-phenylphenyl)imidazolidin-2-one
CID 24762214
(4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione
CID 89278317
(4R,5R)-4-[(4R)-4-hydroxy-4-(4-methylphenyl)butyl]-5-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylimidazolidin-2-one
CID 71098415
2-[4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-methyl-3-phenylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143299139
2-(hydroxymethyl)-6-[4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123302128
4-[4-(4-fluorophenyl)-4-hydroxybutyl]-5-(2-hydroxy-4-methoxyphenyl)-1-phenylimidazolidine-2-thione;4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylimidazolidine-2-thione;(4S,5R)-4-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylimidazolidine-2-thione;(4S,5R)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylimidazolidine-2-thione
CID 159733904
(1R)-2-(4-fluorophenyl)-7-hydroxy-1-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-7-phenyl-2-azaspiro[3.5]nonan-3-one;(1R)-2-(4-fluorophenyl)-7-hydroxy-1-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-7-phenyl-2-azaspiro[3.5]nonan-3-one;[4-[4-[(1R)-2-(4-fluorophenyl)-7-hydroxy-3-oxo-7-phenyl-2-azaspiro[3.5]nonan-1-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
CID 158255405
(2S,3S,4S,5R,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124604763

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfinyl-4-[2-methyl-4-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one?
The IUPAC name of (3R,4R)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfinyl-4-[2-methyl-4-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one (CID 143328290) is (3R,4R)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfinyl-4-[2-methyl-4-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one.
What is the SMILES notation for (3R,4R)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfinyl-4-[2-methyl-4-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one?
The canonical SMILES for (3R,4R)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfinyl-4-[2-methyl-4-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one is Cc1cc(-c2ccc(C3O[C@H](CO)[C@@H](O)[C@H](O)C3O)cc2)ccc1[C@@H]1[C@@H](S(=O)CC(=O)c2ccc(F)cc2)C(=O)N1c1ccccc1.
What is the InChIKey of (3R,4R)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfinyl-4-[2-methyl-4-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one?
The InChIKey is MAHZAKVJIXMUOU-RSSBCYHPSA-N. The full InChI is InChI=1S/C36H34FNO8S/c1-20-17-24(21-7-9-23(10-8-21)34-33(43)32(42)31(41)29(18-39)46-34)13-16-27(20)30-35(36(44)38(30)26-5-3-2-4-6-26)47(45)19-28(40)22-11-14-25(37)15-12-22/h2-17,29-35,39,41-43H,18-19H2,1H3/t29-,30-,31-,32+,33?,34?,35-,47?/m1/s1.
What are the key properties of (3R,4R)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfinyl-4-[2-methyl-4-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one?
(3R,4R)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfinyl-4-[2-methyl-4-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one has a molecular weight of 659.73 g/mol, XLogP of 3.40, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfinyl-4-[2-methyl-4-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one is sourced from PubChem (CID 143328290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).