[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-cyclohexylmethanone

C34H33F5O4S — CID 155721972

IUPAC[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)C1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(OCc4c(F)cccc4C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C34H33F5O4S/c35-23-10-13-25(14-11-23)44(41,42)33-18-17-26(32(40)21-5-2-1-3-6-21)29(33)15-9-22-19-24(12-16-28(22)33)43-20-27-30(34(37,38)39)7-4-8-31(27)36/h4,7-8,10-14,16,19,21,26,29H,1-3,5-6,9,15,17-18,20H2/t26?,29-,33+/m0/s1
InChIKeyYYPGVTCFJLCWFB-BYEIEXGZSA-N
MW632.69 g/mol
LogP8.35
Rot. Bonds7

About [(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-cyclohexylmethanone

[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-cyclohexylmethanone (PubChem CID 155721972) has the molecular formula C34H33F5O4S and a molecular weight of 632.69 g/mol. Its IUPAC name is [(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-cyclohexylmethanone
PubChem CID155721972
Molecular FormulaC34H33F5O4S
Molecular Weight632.69 g/mol
Exact Mass632.20
IUPAC Name[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)C1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(OCc4c(F)cccc4C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C34H33F5O4S/c35-23-10-13-25(14-11-23)44(41,42)33-18-17-26(32(40)21-5-2-1-3-6-21)29(33)15-9-22-19-24(12-16-28(22)33)43-20-27-30(34(37,38)39)7-4-8-31(27)36/h4,7-8,10-14,16,19,21,26,29H,1-3,5-6,9,15,17-18,20H2/t26?,29-,33+/m0/s1
InChIKeyYYPGVTCFJLCWFB-BYEIEXGZSA-N
XLogP8.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.69
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145969433
1-[(1R,2S,11S,14S,15R,19S)-19-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl]ethanone
CID 145989575
(8R,9S,13S,14S)-13-methyl-3-[(1R,3S)-3-[4-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 139124957
(8R,9S,13S,14S)-3-((5,5-difluoro-5-(phenylsulfonyl)pentyl)oxy)-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-one
CID 163297796
10-((8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-2-yl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436426
(8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 21138141
(8S,9R,11S,13S,14S,16R)-3-hydroxy-13,16-dimethyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 21138143
3-Hydroxy 11beta-[4-[5-[(4,4,5,5,5-penta-fluoropentyl)sulphonyl]pentyloxy]phenyl]estra-1,3,5(10)-triene-17-one
CID 21138145
(8S,9R,11S,13S,14S)-3-cyclopentyloxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 88110234
(8S,9R,11S,13S,14S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90694417
(8S,9R,11S,13S,14S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90969916
(8S,9R,11S,13S,14S,16R)-13,16-dimethyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 91525550

Frequently Asked Questions

What is the IUPAC name of [(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-cyclohexylmethanone?
The IUPAC name of [(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-cyclohexylmethanone (CID 155721972) is [(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-cyclohexylmethanone.
What is the SMILES notation for [(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-cyclohexylmethanone?
The canonical SMILES for [(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-cyclohexylmethanone is O=C(C1CCCCC1)C1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(OCc4c(F)cccc4C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of [(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-cyclohexylmethanone?
The InChIKey is YYPGVTCFJLCWFB-BYEIEXGZSA-N. The full InChI is InChI=1S/C34H33F5O4S/c35-23-10-13-25(14-11-23)44(41,42)33-18-17-26(32(40)21-5-2-1-3-6-21)29(33)15-9-22-19-24(12-16-28(22)33)43-20-27-30(34(37,38)39)7-4-8-31(27)36/h4,7-8,10-14,16,19,21,26,29H,1-3,5-6,9,15,17-18,20H2/t26?,29-,33+/m0/s1.
What are the key properties of [(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-cyclohexylmethanone?
[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-cyclohexylmethanone has a molecular weight of 632.69 g/mol, XLogP of 8.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-cyclohexylmethanone is sourced from PubChem (CID 155721972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).