(4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(1S,2R,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexyl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one

C36H38FNO9 — CID 11285199

IUPAC(4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(1S,2R,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexyl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one
SMILESO=C1C(CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c3)cc2O)N1c1ccccc1
InChIInChI=1S/C36H38FNO9/c37-24-12-9-20(10-13-24)28(40)16-15-27-31(38(36(27)47)25-7-2-1-3-8-25)26-14-11-22(18-29(26)41)21-5-4-6-23(17-21)32(43)34(45)35(46)33(44)30(42)19-39/h1-14,17-18,27-28,30-35,39-46H,15-16,19H2/t27?,28-,30-,31+,32-,33+,34+,35-/m0/s1
InChIKeyAPDKZQRCHXCGTQ-MRIRXBNPSA-N
MW647.70 g/mol
LogP2.89
Rot. Bonds13

About (4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(1S,2R,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexyl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one

(4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(1S,2R,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexyl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one (PubChem CID 11285199) has the molecular formula C36H38FNO9 and a molecular weight of 647.70 g/mol. Its IUPAC name is (4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(1S,2R,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexyl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(1S,2R,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexyl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one
PubChem CID11285199
Molecular FormulaC36H38FNO9
Molecular Weight647.70 g/mol
Exact Mass647.25
IUPAC Name(4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(1S,2R,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexyl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one
SMILESO=C1C(CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c3)cc2O)N1c1ccccc1
InChIInChI=1S/C36H38FNO9/c37-24-12-9-20(10-13-24)28(40)16-15-27-31(38(36(27)47)25-7-2-1-3-8-25)26-14-11-22(18-29(26)41)21-5-4-6-23(17-21)32(43)34(45)35(46)33(44)30(42)19-39/h1-14,17-18,27-28,30-35,39-46H,15-16,19H2/t27?,28-,30-,31+,32-,33+,34+,35-/m0/s1
InChIKeyAPDKZQRCHXCGTQ-MRIRXBNPSA-N
XLogP2.89
TPSA182.15 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.70
LogP ≤ 52.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(1S,2R,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexyl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(1S,2R,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexyl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one?
The IUPAC name of (4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(1S,2R,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexyl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one (CID 11285199) is (4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(1S,2R,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexyl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one.
What is the SMILES notation for (4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(1S,2R,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexyl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one?
The canonical SMILES for (4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(1S,2R,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexyl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one is O=C1C(CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c3)cc2O)N1c1ccccc1.
What is the InChIKey of (4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(1S,2R,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexyl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one?
The InChIKey is APDKZQRCHXCGTQ-MRIRXBNPSA-N. The full InChI is InChI=1S/C36H38FNO9/c37-24-12-9-20(10-13-24)28(40)16-15-27-31(38(36(27)47)25-7-2-1-3-8-25)26-14-11-22(18-29(26)41)21-5-4-6-23(17-21)32(43)34(45)35(46)33(44)30(42)19-39/h1-14,17-18,27-28,30-35,39-46H,15-16,19H2/t27?,28-,30-,31+,32-,33+,34+,35-/m0/s1.
What are the key properties of (4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(1S,2R,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexyl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one?
(4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(1S,2R,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexyl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one has a molecular weight of 647.70 g/mol, XLogP of 2.89, 13 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(1S,2R,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexyl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one is sourced from PubChem (CID 11285199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).