[2-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanesulfonate

C37H37F2NO11S — CID 11556756

About [2-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanesulfonate

[2-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanesulfonate (PubChem CID 11556756) has the molecular formula C37H37F2NO11S and a molecular weight of 741.76 g/mol. Its IUPAC name is [2-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanesulfonate.

Molecular Properties

• Compound Name: [2-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanesulfonate
• PubChem CID: 11556756
• Molecular Formula: C37H37F2NO11S
• Molecular Weight: 741.76 g/mol
• Exact Mass: 741.21
• IUPAC Name: [2-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanesulfonate
• SMILES: O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(-c3cccc(O)c3)cc2OS(=O)(=O)CC2OC(CO)C(O)C(O)C2O)N1c1ccc(F)cc1
• InChI: InChI=1S/C37H37F2NO11S/c38-23-7-4-20(5-8-23)29(43)15-14-28-33(40(37(28)47)25-11-9-24(39)10-12-25)27-13-6-22(21-2-1-3-26(42)16-21)17-30(27)51-52(48,49)19-32-35(45)36(46)34(44)31(18-41)50-32/h1-13,16-17,28-29,31-36,41-46H,14-15,18-19H2
• InChIKey: KGPNYQZNHCVVQT-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 194.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.76
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanesulfonate?

The IUPAC name of [2-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanesulfonate (CID 11556756) is [2-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanesulfonate.

What is the SMILES notation for [2-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanesulfonate?

The canonical SMILES for [2-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanesulfonate is O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(-c3cccc(O)c3)cc2OS(=O)(=O)CC2OC(CO)C(O)C(O)C2O)N1c1ccc(F)cc1.

What is the InChIKey of [2-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanesulfonate?

The InChIKey is KGPNYQZNHCVVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F2NO11S/c38-23-7-4-20(5-8-23)29(43)15-14-28-33(40(37(28)47)25-11-9-24(39)10-12-25)27-13-6-22(21-2-1-3-26(42)16-21)17-30(27)51-52(48,49)19-32-35(45)36(46)34(44)31(18-41)50-32/h1-13,16-17,28-29,31-36,41-46H,14-15,18-19H2.

What are the key properties of [2-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanesulfonate?

[2-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanesulfonate has a molecular weight of 741.76 g/mol, XLogP of 3.11, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanesulfonate is sourced from PubChem (CID 11556756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).