(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

C37H38FNO9S — CID 11498505

IUPAC(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
SMILESCO[C@@H]1OC(CS(=O)(=O)c2cc(-c3ccccc3)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/C37H38FNO9S/c1-47-37-35(43)34(42)33(41)30(48-37)21-49(45,46)31-20-24(22-8-4-2-5-9-22)14-17-27(31)32-28(36(44)39(32)26-10-6-3-7-11-26)18-19-29(40)23-12-15-25(38)16-13-23/h2-17,20,28-30,32-35,37,40-43H,18-19,21H2,1H3/t28-,29+,30?,32-,33+,34-,35+,37-/m1/s1
InChIKeyXEZZZRDNEQVGCE-XKOZXBOZSA-N
MW691.77 g/mol
LogP3.94
Rot. Bonds11

About (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

(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 (PubChem CID 11498505) has the molecular formula C37H38FNO9S and a molecular weight of 691.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11498505
Molecular FormulaC37H38FNO9S
Molecular Weight691.77 g/mol
Exact Mass691.23
IUPAC Name(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
SMILESCO[C@@H]1OC(CS(=O)(=O)c2cc(-c3ccccc3)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/C37H38FNO9S/c1-47-37-35(43)34(42)33(41)30(48-37)21-49(45,46)31-20-24(22-8-4-2-5-9-22)14-17-27(31)32-28(36(44)39(32)26-10-6-3-7-11-26)18-19-29(40)23-12-15-25(38)16-13-23/h2-17,20,28-30,32-35,37,40-43H,18-19,21H2,1H3/t28-,29+,30?,32-,33+,34-,35+,37-/m1/s1
InChIKeyXEZZZRDNEQVGCE-XKOZXBOZSA-N
XLogP3.94
TPSA153.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.77
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1OC(CS(=O)(=O)c2cc(-c3ccccc3)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 (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?
The InChIKey is XEZZZRDNEQVGCE-XKOZXBOZSA-N. The full InChI is InChI=1S/C37H38FNO9S/c1-47-37-35(43)34(42)33(41)30(48-37)21-49(45,46)31-20-24(22-8-4-2-5-9-22)14-17-27(31)32-28(36(44)39(32)26-10-6-3-7-11-26)18-19-29(40)23-12-15-25(38)16-13-23/h2-17,20,28-30,32-35,37,40-43H,18-19,21H2,1H3/t28-,29+,30?,32-,33+,34-,35+,37-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 691.77 g/mol, XLogP of 3.94, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11498505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).