[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

C37H38FNO10S — CID 89171669

IUPAC[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
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(OS(=O)(=O)C[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc3)cc2)N1c1ccccc1
InChIInChI=1S/C37H38FNO10S/c38-26-14-10-24(11-15-26)30(41)19-18-29-33(39(37(29)45)27-4-2-1-3-5-27)25-8-6-22(7-9-25)23-12-16-28(17-13-23)49-50(46,47)21-32-35(43)36(44)34(42)31(20-40)48-32/h1-17,29-36,40-44H,18-21H2/t29-,30+,31?,32+,33-,34-,35?,36+/m1/s1
InChIKeyWKAWCIDVTXEXSN-GBDXJPLXSA-N
MW707.77 g/mol
LogP3.26
Rot. Bonds12

About [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

[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 (PubChem CID 89171669) has the molecular formula C37H38FNO10S and a molecular weight of 707.77 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID89171669
Molecular FormulaC37H38FNO10S
Molecular Weight707.77 g/mol
Exact Mass707.22
IUPAC Name[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
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(OS(=O)(=O)C[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc3)cc2)N1c1ccccc1
InChIInChI=1S/C37H38FNO10S/c38-26-14-10-24(11-15-26)30(41)19-18-29-33(39(37(29)45)27-4-2-1-3-5-27)25-8-6-22(7-9-25)23-12-16-28(17-13-23)49-50(46,47)21-32-35(43)36(44)34(42)31(20-40)48-32/h1-17,29-36,40-44H,18-21H2/t29-,30+,31?,32+,33-,34-,35?,36+/m1/s1
InChIKeyWKAWCIDVTXEXSN-GBDXJPLXSA-N
XLogP3.26
TPSA174.06 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.77
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(OS(=O)(=O)C[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc3)cc2)N1c1ccccc1.
What is the InChIKey of [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?
The InChIKey is WKAWCIDVTXEXSN-GBDXJPLXSA-N. The full InChI is InChI=1S/C37H38FNO10S/c38-26-14-10-24(11-15-26)30(41)19-18-29-33(39(37(29)45)27-4-2-1-3-5-27)25-8-6-22(7-9-25)23-12-16-28(17-13-23)49-50(46,47)21-32-35(43)36(44)34(42)31(20-40)48-32/h1-17,29-36,40-44H,18-21H2/t29-,30+,31?,32+,33-,34-,35?,36+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 707.77 g/mol, XLogP of 3.26, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 89171669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).