(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

C36H36FNO8 — CID 69258486

IUPAC(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
SMILESO=C1[C@H](CC[C@H](O)c2cccc(F)c2)[C@@H](c2ccc(-c3ccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)c(O)c2)N1c1ccccc1
InChIInChI=1S/C36H36FNO8/c37-24-6-4-5-22(17-24)28(40)16-15-27-31(38(36(27)45)25-7-2-1-3-8-25)23-13-14-26(29(41)18-23)20-9-11-21(12-10-20)35-34(44)33(43)32(42)30(19-39)46-35/h1-14,17-18,27-28,30-35,39-44H,15-16,19H2/t27-,28+,30-,31-,32-,33+,34-,35+/m1/s1
InChIKeyLSQIMEMUJXCCSS-DDPNQRHQSA-N
MW629.68 g/mol
LogP3.93
Rot. Bonds9

About (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

(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 (PubChem CID 69258486) has the molecular formula C36H36FNO8 and a molecular weight of 629.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69258486
Molecular FormulaC36H36FNO8
Molecular Weight629.68 g/mol
Exact Mass629.24
IUPAC Name(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
SMILESO=C1[C@H](CC[C@H](O)c2cccc(F)c2)[C@@H](c2ccc(-c3ccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)c(O)c2)N1c1ccccc1
InChIInChI=1S/C36H36FNO8/c37-24-6-4-5-22(17-24)28(40)16-15-27-31(38(36(27)45)25-7-2-1-3-8-25)23-13-14-26(29(41)18-23)20-9-11-21(12-10-20)35-34(44)33(43)32(42)30(19-39)46-35/h1-14,17-18,27-28,30-35,39-44H,15-16,19H2/t27-,28+,30-,31-,32-,33+,34-,35+/m1/s1
InChIKeyLSQIMEMUJXCCSS-DDPNQRHQSA-N
XLogP3.93
TPSA150.92 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.68
LogP ≤ 53.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(3R,4S)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-[2-hydroxy-4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one
CID 69258164
(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
(4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[3-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
CID 11340662
(3R,4S)-3-[(3S)-3-(3-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
CID 69117609
[4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenyl] [(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanesulfonate
CID 89171669
(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
4-[4-[(2S,3R)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-2-hydroxyphenyl]benzenesulfonic acid
CID 87845076
4-[4-[3-[3-(2-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-2-hydroxyphenyl]benzenesulfonic acid
CID 91569816
(3R,4R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azetidin-2-one
CID 139993045
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylphenyl)azetidin-2-one
CID 59643937
1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one
CID 69439202
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]azetidin-2-one
CID 90664239

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@H](CC[C@H](O)c2cccc(F)c2)[C@@H](c2ccc(-c3ccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)c(O)c2)N1c1ccccc1.
What is the InChIKey of (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?
The InChIKey is LSQIMEMUJXCCSS-DDPNQRHQSA-N. The full InChI is InChI=1S/C36H36FNO8/c37-24-6-4-5-22(17-24)28(40)16-15-27-31(38(36(27)45)25-7-2-1-3-8-25)23-13-14-26(29(41)18-23)20-9-11-21(12-10-20)35-34(44)33(43)32(42)30(19-39)46-35/h1-14,17-18,27-28,30-35,39-44H,15-16,19H2/t27-,28+,30-,31-,32-,33+,34-,35+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 629.68 g/mol, XLogP of 3.93, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69258486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).