[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

C37H38FNO11S — CID 11686317

IUPAC[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
SMILESCO[C@@H]1OC(CS(=O)(=O)Oc2cc(-c3cccc(O)c3)ccc2[C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C37H38FNO11S/c1-48-37-35(44)34(43)33(42)31(49-37)20-51(46,47)50-30-19-23(22-6-5-9-26(40)18-22)12-15-27(30)32-28(36(45)39(32)25-7-3-2-4-8-25)16-17-29(41)21-10-13-24(38)14-11-21/h2-15,18-19,28-29,31-35,37,40-44H,16-17,20H2,1H3/t28-,29+,31?,32-,33+,34-,35+,37-/m1/s1
InChIKeyOJMFCUDOZTVFHJ-BOOMSUCASA-N
MW723.77 g/mol
LogP3.58
Rot. Bonds12

About [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

[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 (PubChem CID 11686317) has the molecular formula C37H38FNO11S and a molecular weight of 723.77 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID11686317
Molecular FormulaC37H38FNO11S
Molecular Weight723.77 g/mol
Exact Mass723.21
IUPAC Name[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
SMILESCO[C@@H]1OC(CS(=O)(=O)Oc2cc(-c3cccc(O)c3)ccc2[C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C37H38FNO11S/c1-48-37-35(44)34(43)33(42)31(49-37)20-51(46,47)50-30-19-23(22-6-5-9-26(40)18-22)12-15-27(30)32-28(36(45)39(32)25-7-3-2-4-8-25)16-17-29(41)21-10-13-24(38)14-11-21/h2-15,18-19,28-29,31-35,37,40-44H,16-17,20H2,1H3/t28-,29+,31?,32-,33+,34-,35+,37-/m1/s1
InChIKeyOJMFCUDOZTVFHJ-BOOMSUCASA-N
XLogP3.58
TPSA183.29 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.77
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CO[C@@H]1OC(CS(=O)(=O)Oc2cc(-c3cccc(O)c3)ccc2[C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [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?
The InChIKey is OJMFCUDOZTVFHJ-BOOMSUCASA-N. The full InChI is InChI=1S/C37H38FNO11S/c1-48-37-35(44)34(43)33(42)31(49-37)20-51(46,47)50-30-19-23(22-6-5-9-26(40)18-22)12-15-27(30)32-28(36(45)39(32)25-7-3-2-4-8-25)16-17-29(41)21-10-13-24(38)14-11-21/h2-15,18-19,28-29,31-35,37,40-44H,16-17,20H2,1H3/t28-,29+,31?,32-,33+,34-,35+,37-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 723.77 g/mol, XLogP of 3.58, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 11686317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).