(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

C30H33F3O4S — CID 139124957

IUPAC(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
SMILESC[C@]12CC[C@@H]3c4ccc(O[C@@H]5CC[C@H](S(=O)(=O)c6ccc(C(F)(F)F)cc6)C5)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C30H33F3O4S/c1-29-15-14-25-24-11-6-20(16-18(24)2-10-26(25)27(29)12-13-28(29)34)37-21-5-9-23(17-21)38(35,36)22-7-3-19(4-8-22)30(31,32)33/h3-4,6-8,11,16,21,23,25-27H,2,5,9-10,12-15,17H2,1H3/t21-,23+,25-,26-,27+,29+/m1/s1
InChIKeyZFHYVNCDKJFNRN-AUNDFDBXSA-N
MW546.65 g/mol
LogP6.90
Rot. Bonds4

About (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

(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 (PubChem CID 139124957) has the molecular formula C30H33F3O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139124957
Molecular FormulaC30H33F3O4S
Molecular Weight546.65 g/mol
Exact Mass546.21
IUPAC Name(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
SMILESC[C@]12CC[C@@H]3c4ccc(O[C@@H]5CC[C@H](S(=O)(=O)c6ccc(C(F)(F)F)cc6)C5)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C30H33F3O4S/c1-29-15-14-25-24-11-6-20(16-18(24)2-10-26(25)27(29)12-13-28(29)34)37-21-5-9-23(17-21)38(35,36)22-7-3-19(4-8-22)30(31,32)33/h3-4,6-8,11,16,21,23,25-27H,2,5,9-10,12-15,17H2,1H3/t21-,23+,25-,26-,27+,29+/m1/s1
InChIKeyZFHYVNCDKJFNRN-AUNDFDBXSA-N
XLogP6.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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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
1,1,1-trifluoro-7-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]heptane-3-sulfonyl fluoride
CID 134938946
(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
5-[(7R,8S,9S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl 4-methylbenzenesulfonate
CID 20611040
3-Cyclopentyloxy 11beta-[4-[5-[(4,4,5,5,5-pentafluoropentyl)sulphonyl]pentyloxy]phenyl]estra-1,3,5(10)-triene-17beta-ol
CID 21138136
(8S,9R,11S,13S,14S)-3-cyclopentyloxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 21138137
(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)-16-bromo-3-hydroxy-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 21138142
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@@H]3c4ccc(O[C@@H]5CC[C@H](S(=O)(=O)c6ccc(C(F)(F)F)cc6)C5)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (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?
The InChIKey is ZFHYVNCDKJFNRN-AUNDFDBXSA-N. The full InChI is InChI=1S/C30H33F3O4S/c1-29-15-14-25-24-11-6-20(16-18(24)2-10-26(25)27(29)12-13-28(29)34)37-21-5-9-23(17-21)38(35,36)22-7-3-19(4-8-22)30(31,32)33/h3-4,6-8,11,16,21,23,25-27H,2,5,9-10,12-15,17H2,1H3/t21-,23+,25-,26-,27+,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 546.65 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139124957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).