[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[2-[(2R,3S,5R,6S)-1-hydroxy-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]ethynyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate

C70H63F4NO12S — CID 59238488

IUPAC[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[2-[(2R,3S,5R,6S)-1-hydroxy-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]ethynyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
SMILESCC(=O)O[C@@H](CC[C@H]1C(=O)N(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)[C@@H]1c1ccc(C#CC2(O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C70H63F4NO12S/c1-48(76)86-61(55-31-33-57(71)34-32-55)40-39-60-62(75(68(60)77)58-35-37-59(38-36-58)87-88(79,80)70(72,73)74)56-29-27-49(28-30-56)41-42-69(78)66(84-46-53-23-13-5-14-24-53)64(82-44-51-19-9-3-10-20-51)63(81-43-50-17-7-2-8-18-50)65(83-45-52-21-11-4-12-22-52)67(69)85-47-54-25-15-6-16-26-54/h2-38,60-67,78H,39-40,43-47H2,1H3/t60-,61+,62-,63?,64-,65+,66+,67-,69?/m1/s1
InChIKeyJPKWUHKUZITYMO-IAKZROKTSA-N
MW1218.33 g/mol
LogP12.87
Rot. Bonds24

About [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[2-[(2R,3S,5R,6S)-1-hydroxy-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]ethynyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate

[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[2-[(2R,3S,5R,6S)-1-hydroxy-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]ethynyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate (PubChem CID 59238488) has the molecular formula C70H63F4NO12S and a molecular weight of 1218.33 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[2-[(2R,3S,5R,6S)-1-hydroxy-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]ethynyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[2-[(2R,3S,5R,6S)-1-hydroxy-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]ethynyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
PubChem CID59238488
Molecular FormulaC70H63F4NO12S
Molecular Weight1218.33 g/mol
Exact Mass1217.40
IUPAC Name[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[2-[(2R,3S,5R,6S)-1-hydroxy-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]ethynyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
SMILESCC(=O)O[C@@H](CC[C@H]1C(=O)N(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)[C@@H]1c1ccc(C#CC2(O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C70H63F4NO12S/c1-48(76)86-61(55-31-33-57(71)34-32-55)40-39-60-62(75(68(60)77)58-35-37-59(38-36-58)87-88(79,80)70(72,73)74)56-29-27-49(28-30-56)41-42-69(78)66(84-46-53-23-13-5-14-24-53)64(82-44-51-19-9-3-10-20-51)63(81-43-50-17-7-2-8-18-50)65(83-45-52-21-11-4-12-22-52)67(69)85-47-54-25-15-6-16-26-54/h2-38,60-67,78H,39-40,43-47H2,1H3/t60-,61+,62-,63?,64-,65+,66+,67-,69?/m1/s1
InChIKeyJPKWUHKUZITYMO-IAKZROKTSA-N
XLogP12.87
TPSA156.36 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001218.33
LogP ≤ 512.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[2-[(2R,3S,5R,6S)-1-hydroxy-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]ethynyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[2-[(2R,3S,5R,6S)-1-hydroxy-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]ethynyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate?
The IUPAC name of [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[2-[(2R,3S,5R,6S)-1-hydroxy-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]ethynyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate (CID 59238488) is [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[2-[(2R,3S,5R,6S)-1-hydroxy-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]ethynyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[2-[(2R,3S,5R,6S)-1-hydroxy-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]ethynyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[2-[(2R,3S,5R,6S)-1-hydroxy-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]ethynyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate is CC(=O)O[C@@H](CC[C@H]1C(=O)N(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)[C@@H]1c1ccc(C#CC2(O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1)c1ccc(F)cc1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[2-[(2R,3S,5R,6S)-1-hydroxy-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]ethynyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate?
The InChIKey is JPKWUHKUZITYMO-IAKZROKTSA-N. The full InChI is InChI=1S/C70H63F4NO12S/c1-48(76)86-61(55-31-33-57(71)34-32-55)40-39-60-62(75(68(60)77)58-35-37-59(38-36-58)87-88(79,80)70(72,73)74)56-29-27-49(28-30-56)41-42-69(78)66(84-46-53-23-13-5-14-24-53)64(82-44-51-19-9-3-10-20-51)63(81-43-50-17-7-2-8-18-50)65(83-45-52-21-11-4-12-22-52)67(69)85-47-54-25-15-6-16-26-54/h2-38,60-67,78H,39-40,43-47H2,1H3/t60-,61+,62-,63?,64-,65+,66+,67-,69?/m1/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[2-[(2R,3S,5R,6S)-1-hydroxy-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]ethynyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate?
[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[2-[(2R,3S,5R,6S)-1-hydroxy-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]ethynyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate has a molecular weight of 1218.33 g/mol, XLogP of 12.87, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[2-[(2R,3S,5R,6S)-1-hydroxy-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]ethynyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate is sourced from PubChem (CID 59238488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).