(5R)-8-ethyl-7-methyl-5-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-7-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one

C35H37F5O4S — CID 88985643

IUPAC(5R)-8-ethyl-7-methyl-5-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-7-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one
SMILESCCC1C2CCC3=CC(=O)CCC3=C2[C@@H](c2ccc(/C=C/c3ccc(S(C)(=O)=O)cc3)cc2)CC1(C)C(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C35H37F5O4S/c1-4-30-28-17-13-24-19-25(41)14-18-27(24)31(28)29(20-33(30,2)32(42)34(36,37)35(38,39)40)23-11-7-21(8-12-23)5-6-22-9-15-26(16-10-22)45(3,43)44/h5-12,15-16,19,28-30,32,42H,4,13-14,17-18,20H2,1-3H3/b6-5+/t28?,29-,30?,32?,33?/m1/s1
InChIKeySQXHJRLYHYEDTQ-MODKGOPYSA-N
MW648.73 g/mol
LogP8.33
Rot. Bonds7

About (5R)-8-ethyl-7-methyl-5-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-7-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one

(5R)-8-ethyl-7-methyl-5-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-7-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one (PubChem CID 88985643) has the molecular formula C35H37F5O4S and a molecular weight of 648.73 g/mol. Its IUPAC name is (5R)-8-ethyl-7-methyl-5-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-7-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one.

Molecular Properties

Compound Name(5R)-8-ethyl-7-methyl-5-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-7-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one
PubChem CID88985643
Molecular FormulaC35H37F5O4S
Molecular Weight648.73 g/mol
Exact Mass648.23
IUPAC Name(5R)-8-ethyl-7-methyl-5-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-7-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one
SMILESCCC1C2CCC3=CC(=O)CCC3=C2[C@@H](c2ccc(/C=C/c3ccc(S(C)(=O)=O)cc3)cc2)CC1(C)C(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C35H37F5O4S/c1-4-30-28-17-13-24-19-25(41)14-18-27(24)31(28)29(20-33(30,2)32(42)34(36,37)35(38,39)40)23-11-7-21(8-12-23)5-6-22-9-15-26(16-10-22)45(3,43)44/h5-12,15-16,19,28-30,32,42H,4,13-14,17-18,20H2,1-3H3/b6-5+/t28?,29-,30?,32?,33?/m1/s1
InChIKeySQXHJRLYHYEDTQ-MODKGOPYSA-N
XLogP8.33
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.73
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (5R)-8-ethyl-7-methyl-5-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-7-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4,5,6,8,8a,9,10-octahydrophenanthren-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 (5R)-8-ethyl-7-methyl-5-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-7-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one?
The IUPAC name of (5R)-8-ethyl-7-methyl-5-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-7-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one (CID 88985643) is (5R)-8-ethyl-7-methyl-5-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-7-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one.
What is the SMILES notation for (5R)-8-ethyl-7-methyl-5-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-7-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one?
The canonical SMILES for (5R)-8-ethyl-7-methyl-5-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-7-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one is CCC1C2CCC3=CC(=O)CCC3=C2[C@@H](c2ccc(/C=C/c3ccc(S(C)(=O)=O)cc3)cc2)CC1(C)C(O)C(F)(F)C(F)(F)F.
What is the InChIKey of (5R)-8-ethyl-7-methyl-5-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-7-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one?
The InChIKey is SQXHJRLYHYEDTQ-MODKGOPYSA-N. The full InChI is InChI=1S/C35H37F5O4S/c1-4-30-28-17-13-24-19-25(41)14-18-27(24)31(28)29(20-33(30,2)32(42)34(36,37)35(38,39)40)23-11-7-21(8-12-23)5-6-22-9-15-26(16-10-22)45(3,43)44/h5-12,15-16,19,28-30,32,42H,4,13-14,17-18,20H2,1-3H3/b6-5+/t28?,29-,30?,32?,33?/m1/s1.
What are the key properties of (5R)-8-ethyl-7-methyl-5-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-7-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one?
(5R)-8-ethyl-7-methyl-5-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-7-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one has a molecular weight of 648.73 g/mol, XLogP of 8.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-8-ethyl-7-methyl-5-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-7-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one is sourced from PubChem (CID 88985643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).