(4R,5S)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylpyrrolidine-2-thione

C37H38FNO7S — CID 11857323

IUPAC(4R,5S)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylpyrrolidine-2-thione
SMILESOC[C@H]1O[C@@H](c2ccc(-c3ccc([C@@H]4[C@H](CCC(O)c5ccc(F)cc5)CC(=S)N4c4ccccc4)c(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C37H38FNO7S/c38-26-14-10-22(11-15-26)29(41)17-13-25-19-32(47)39(27-4-2-1-3-5-27)33(25)28-16-12-24(18-30(28)42)21-6-8-23(9-7-21)37-36(45)35(44)34(43)31(20-40)46-37/h1-12,14-16,18,25,29,31,33-37,40-45H,13,17,19-20H2/t25-,29?,31-,33+,34-,35+,36-,37+/m1/s1
InChIKeyLFICSRAFROEKJG-QOYZSQGRSA-N
MW659.78 g/mol
LogP5.12
Rot. Bonds9

About (4R,5S)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylpyrrolidine-2-thione

(4R,5S)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylpyrrolidine-2-thione (PubChem CID 11857323) has the molecular formula C37H38FNO7S and a molecular weight of 659.78 g/mol. Its IUPAC name is (4R,5S)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylpyrrolidine-2-thione.

Molecular Properties

Compound Name(4R,5S)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylpyrrolidine-2-thione
PubChem CID11857323
Molecular FormulaC37H38FNO7S
Molecular Weight659.78 g/mol
Exact Mass659.24
IUPAC Name(4R,5S)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylpyrrolidine-2-thione
SMILESOC[C@H]1O[C@@H](c2ccc(-c3ccc([C@@H]4[C@H](CCC(O)c5ccc(F)cc5)CC(=S)N4c4ccccc4)c(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C37H38FNO7S/c38-26-14-10-22(11-15-26)29(41)17-13-25-19-32(47)39(27-4-2-1-3-5-27)33(25)28-16-12-24(18-30(28)42)21-6-8-23(9-7-21)37-36(45)35(44)34(43)31(20-40)46-37/h1-12,14-16,18,25,29,31,33-37,40-45H,13,17,19-20H2/t25-,29?,31-,33+,34-,35+,36-,37+/m1/s1
InChIKeyLFICSRAFROEKJG-QOYZSQGRSA-N
XLogP5.12
TPSA133.85 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.78
LogP ≤ 55.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,5S)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylpyrrolidine-2-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylpyrrolidine-2-thione?
The IUPAC name of (4R,5S)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylpyrrolidine-2-thione (CID 11857323) is (4R,5S)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylpyrrolidine-2-thione.
What is the SMILES notation for (4R,5S)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylpyrrolidine-2-thione?
The canonical SMILES for (4R,5S)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylpyrrolidine-2-thione is OC[C@H]1O[C@@H](c2ccc(-c3ccc([C@@H]4[C@H](CCC(O)c5ccc(F)cc5)CC(=S)N4c4ccccc4)c(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (4R,5S)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylpyrrolidine-2-thione?
The InChIKey is LFICSRAFROEKJG-QOYZSQGRSA-N. The full InChI is InChI=1S/C37H38FNO7S/c38-26-14-10-22(11-15-26)29(41)17-13-25-19-32(47)39(27-4-2-1-3-5-27)33(25)28-16-12-24(18-30(28)42)21-6-8-23(9-7-21)37-36(45)35(44)34(43)31(20-40)46-37/h1-12,14-16,18,25,29,31,33-37,40-45H,13,17,19-20H2/t25-,29?,31-,33+,34-,35+,36-,37+/m1/s1.
What are the key properties of (4R,5S)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylpyrrolidine-2-thione?
(4R,5S)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylpyrrolidine-2-thione has a molecular weight of 659.78 g/mol, XLogP of 5.12, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]-5-[2-hydroxy-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylpyrrolidine-2-thione is sourced from PubChem (CID 11857323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).