[4-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]phenyl] [(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate

C37H37F2NO10S — CID 11621833

IUPAC[4-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]phenyl] [(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate
SMILESCO[C@@H]1OC(CS(=O)(=O)Oc2ccc(-c3ccc([C@@H]4[C@@H](CC[C@H](O)c5ccc(F)cc5)C(=O)N4c4ccc(F)cc4)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C37H37F2NO10S/c1-48-37-35(44)34(43)33(42)31(49-37)20-51(46,47)50-28-16-8-22(9-17-28)21-2-4-24(5-3-21)32-29(18-19-30(41)23-6-10-25(38)11-7-23)36(45)40(32)27-14-12-26(39)13-15-27/h2-17,29-35,37,41-44H,18-20H2,1H3/t29-,30+,31?,32-,33+,34-,35+,37-/m1/s1
InChIKeyODCAVFFIGUUDSM-NKMKYJOFSA-N
MW725.76 g/mol
LogP4.01
Rot. Bonds12

About [4-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]phenyl] [(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate

[4-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]phenyl] [(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate (PubChem CID 11621833) has the molecular formula C37H37F2NO10S and a molecular weight of 725.76 g/mol. Its IUPAC name is [4-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]phenyl] [(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate.

Molecular Properties

Compound Name[4-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]phenyl] [(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate
PubChem CID11621833
Molecular FormulaC37H37F2NO10S
Molecular Weight725.76 g/mol
Exact Mass725.21
IUPAC Name[4-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]phenyl] [(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate
SMILESCO[C@@H]1OC(CS(=O)(=O)Oc2ccc(-c3ccc([C@@H]4[C@@H](CC[C@H](O)c5ccc(F)cc5)C(=O)N4c4ccc(F)cc4)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C37H37F2NO10S/c1-48-37-35(44)34(43)33(42)31(49-37)20-51(46,47)50-28-16-8-22(9-17-28)21-2-4-24(5-3-21)32-29(18-19-30(41)23-6-10-25(38)11-7-23)36(45)40(32)27-14-12-26(39)13-15-27/h2-17,29-35,37,41-44H,18-20H2,1H3/t29-,30+,31?,32-,33+,34-,35+,37-/m1/s1
InChIKeyODCAVFFIGUUDSM-NKMKYJOFSA-N
XLogP4.01
TPSA163.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.76
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]phenyl] [(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate with MolForge

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Related Compounds

[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
[4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-yl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate
CID 11354161
[2-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] [(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate
CID 11686317
[2-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methanesulfonate
CID 11571256
(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
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[4-phenyl-2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonyl]phenyl]azetidin-2-one
CID 11498505
[4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate
CID 176842632
[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate
CID 11398616
[4-[(2S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate
CID 87107521
(3R,4S)-4-[4-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one
CID 90664233
(3R,4S)-4-[4-[(2S,3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one
CID 130290451
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-propan-2-yloxyphenyl)azetidin-2-one
CID 176855825

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]phenyl] [(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate?
The IUPAC name of [4-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]phenyl] [(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate (CID 11621833) is [4-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]phenyl] [(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate.
What is the SMILES notation for [4-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]phenyl] [(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate?
The canonical SMILES for [4-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]phenyl] [(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate is CO[C@@H]1OC(CS(=O)(=O)Oc2ccc(-c3ccc([C@@H]4[C@@H](CC[C@H](O)c5ccc(F)cc5)C(=O)N4c4ccc(F)cc4)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [4-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]phenyl] [(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate?
The InChIKey is ODCAVFFIGUUDSM-NKMKYJOFSA-N. The full InChI is InChI=1S/C37H37F2NO10S/c1-48-37-35(44)34(43)33(42)31(49-37)20-51(46,47)50-28-16-8-22(9-17-28)21-2-4-24(5-3-21)32-29(18-19-30(41)23-6-10-25(38)11-7-23)36(45)40(32)27-14-12-26(39)13-15-27/h2-17,29-35,37,41-44H,18-20H2,1H3/t29-,30+,31?,32-,33+,34-,35+,37-/m1/s1.
What are the key properties of [4-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]phenyl] [(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate?
[4-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]phenyl] [(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate has a molecular weight of 725.76 g/mol, XLogP of 4.01, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]phenyl] [(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate is sourced from PubChem (CID 11621833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).