(4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione

C44H45FN2O7S — CID 89278317

About (4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione

(4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione (PubChem CID 89278317) has the molecular formula C44H45FN2O7S and a molecular weight of 764.92 g/mol. Its IUPAC name is (4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione
• PubChem CID: 89278317
• Molecular Formula: C44H45FN2O7S
• Molecular Weight: 764.92 g/mol
• Exact Mass: 764.29
• IUPAC Name: (4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione
• SMILES: CN1C(=S)N(c2ccc(-c3ccccc3)cc2)[C@H](c2ccc(-c3ccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc2O)[C@H]1CCCC(O)c1ccc(F)cc1
• InChI: InChI=1S/C44H45FN2O7S/c1-46-35(8-5-9-36(49)29-14-19-32(45)20-15-29)39(47(44(46)55)33-21-16-27(17-22-33)26-6-3-2-4-7-26)34-23-18-31(24-37(34)50)28-10-12-30(13-11-28)43-42(53)41(52)40(51)38(25-48)54-43/h2-4,6-7,10-24,35-36,38-43,48-53H,5,8-9,25H2,1H3/t35-,36?,38-,39-,40-,41+,42-,43+/m1/s1
• InChIKey: LEYPMRTWKRZCTI-BPMKEQCMSA-N
• XLogP: 6.43
• TPSA: 137.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.92
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione?

The IUPAC name of (4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione (CID 89278317) is (4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione.

What is the SMILES notation for (4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione?

The canonical SMILES for (4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione is CN1C(=S)N(c2ccc(-c3ccccc3)cc2)[C@H](c2ccc(-c3ccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc2O)[C@H]1CCCC(O)c1ccc(F)cc1.

What is the InChIKey of (4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione?

The InChIKey is LEYPMRTWKRZCTI-BPMKEQCMSA-N. The full InChI is InChI=1S/C44H45FN2O7S/c1-46-35(8-5-9-36(49)29-14-19-32(45)20-15-29)39(47(44(46)55)33-21-16-27(17-22-33)26-6-3-2-4-7-26)34-23-18-31(24-37(34)50)28-10-12-30(13-11-28)43-42(53)41(52)40(51)38(25-48)54-43/h2-4,6-7,10-24,35-36,38-43,48-53H,5,8-9,25H2,1H3/t35-,36?,38-,39-,40-,41+,42-,43+/m1/s1.

What are the key properties of (4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione?

(4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione has a molecular weight of 764.92 g/mol, XLogP of 6.43, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione is sourced from PubChem (CID 89278317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).