(3R)-3-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3a-methyl-2,3,4,5-tetrahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-one

C41H36F6O5S — CID 155722012

IUPAC(3R)-3-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3a-methyl-2,3,4,5-tetrahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-one
SMILESC[C@@]12CCc3cc(OCc4c(F)cccc4C(F)(F)F)ccc3[C@]1(S(=O)(=O)c1ccc(F)cc1)CCC2C(=O)[C@@H]1CCC(=O)C1Cc1ccc(F)cc1
InChIInChI=1S/C41H36F6O5S/c1-39-19-17-25-22-28(52-23-32-34(41(45,46)47)3-2-4-36(32)44)11-15-33(25)40(39,53(50,51)29-12-9-27(43)10-13-29)20-18-35(39)38(49)30-14-16-37(48)31(30)21-24-5-7-26(42)8-6-24/h2-13,15,22,30-31,35H,14,16-21,23H2,1H3/t30-,31?,35?,39+,40-/m1/s1
InChIKeyYPGAHPJTGATAOZ-RDLHZFKSSA-N
MW754.79 g/mol
LogP9.14
Rot. Bonds9

About (3R)-3-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3a-methyl-2,3,4,5-tetrahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-one

(3R)-3-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3a-methyl-2,3,4,5-tetrahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-one (PubChem CID 155722012) has the molecular formula C41H36F6O5S and a molecular weight of 754.79 g/mol. Its IUPAC name is (3R)-3-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3a-methyl-2,3,4,5-tetrahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3R)-3-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3a-methyl-2,3,4,5-tetrahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-one
PubChem CID155722012
Molecular FormulaC41H36F6O5S
Molecular Weight754.79 g/mol
Exact Mass754.22
IUPAC Name(3R)-3-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3a-methyl-2,3,4,5-tetrahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-one
SMILESC[C@@]12CCc3cc(OCc4c(F)cccc4C(F)(F)F)ccc3[C@]1(S(=O)(=O)c1ccc(F)cc1)CCC2C(=O)[C@@H]1CCC(=O)C1Cc1ccc(F)cc1
InChIInChI=1S/C41H36F6O5S/c1-39-19-17-25-22-28(52-23-32-34(41(45,46)47)3-2-4-36(32)44)11-15-33(25)40(39,53(50,51)29-12-9-27(43)10-13-29)20-18-35(39)38(49)30-14-16-37(48)31(30)21-24-5-7-26(42)8-6-24/h2-13,15,22,30-31,35H,14,16-21,23H2,1H3/t30-,31?,35?,39+,40-/m1/s1
InChIKeyYPGAHPJTGATAOZ-RDLHZFKSSA-N
XLogP9.14
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.79
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3a-methyl-2,3,4,5-tetrahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-one with MolForge

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Related Compounds

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,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
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(3,7,12-trioxocholanoyloxy)-1-propanesulfonate
CID 86664298
2-[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339676
(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-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
[(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
1-[(3aS,9bS)-7-[(5-fluoro-2-methylphenyl)methoxy]-9b-[3-(4-fluorophenyl)dioxathiiran-3-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-(1,1-dioxothian-4-yl)ethanone
CID 155721985

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3a-methyl-2,3,4,5-tetrahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-one?
The IUPAC name of (3R)-3-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3a-methyl-2,3,4,5-tetrahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-one (CID 155722012) is (3R)-3-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3a-methyl-2,3,4,5-tetrahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-one.
What is the SMILES notation for (3R)-3-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3a-methyl-2,3,4,5-tetrahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-one?
The canonical SMILES for (3R)-3-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3a-methyl-2,3,4,5-tetrahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-one is C[C@@]12CCc3cc(OCc4c(F)cccc4C(F)(F)F)ccc3[C@]1(S(=O)(=O)c1ccc(F)cc1)CCC2C(=O)[C@@H]1CCC(=O)C1Cc1ccc(F)cc1.
What is the InChIKey of (3R)-3-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3a-methyl-2,3,4,5-tetrahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-one?
The InChIKey is YPGAHPJTGATAOZ-RDLHZFKSSA-N. The full InChI is InChI=1S/C41H36F6O5S/c1-39-19-17-25-22-28(52-23-32-34(41(45,46)47)3-2-4-36(32)44)11-15-33(25)40(39,53(50,51)29-12-9-27(43)10-13-29)20-18-35(39)38(49)30-14-16-37(48)31(30)21-24-5-7-26(42)8-6-24/h2-13,15,22,30-31,35H,14,16-21,23H2,1H3/t30-,31?,35?,39+,40-/m1/s1.
What are the key properties of (3R)-3-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3a-methyl-2,3,4,5-tetrahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-one?
(3R)-3-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3a-methyl-2,3,4,5-tetrahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-one has a molecular weight of 754.79 g/mol, XLogP of 9.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3a-methyl-2,3,4,5-tetrahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-one is sourced from PubChem (CID 155722012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).