(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C19H21F3O4S — CID 101404875

IUPAC(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4cc(S(=O)(=O)C(F)(F)F)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C19H21F3O4S/c1-18-7-6-11-12(14(18)4-5-17(18)24)3-2-10-8-15(23)16(9-13(10)11)27(25,26)19(20,21)22/h8-9,11-12,14,23H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1
InChIKeyAFHJMTGZCIFKID-JPVZDGGYSA-N
MW402.43 g/mol
LogP4.11
Rot. Bonds1

About (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 101404875) has the molecular formula C19H21F3O4S and a molecular weight of 402.43 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID101404875
Molecular FormulaC19H21F3O4S
Molecular Weight402.43 g/mol
Exact Mass402.11
IUPAC Name(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4cc(S(=O)(=O)C(F)(F)F)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C19H21F3O4S/c1-18-7-6-11-12(14(18)4-5-17(18)24)3-2-10-8-15(23)16(9-13(10)11)27(25,26)19(20,21)22/h8-9,11-12,14,23H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1
InChIKeyAFHJMTGZCIFKID-JPVZDGGYSA-N
XLogP4.11
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8R,9S,13S,14S)-13-Methyl-2-methylsulfanyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3-sulfonic acid amide
CID 11246448
[(8R,9S,13S,14S)-2-ethylsulfanyl-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 9866224
(8R,9S,13S,14S)-2-ethylsulfanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 11301967
(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 11738603
(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-methylsulfonyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 11772428
(7Alpha)-3-hydroxy-7-[9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl]-estra-1,3,5(10)-trien-17-one
CID 11767210
(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-methylsulfinyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 11461725
(13R,14S,18S)-6,6-difluoro-18-methyl-7-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-17-one
CID 162411275
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 11157123
(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23535460
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 58665727
(8R,9S,13S,14S)-2-methoxy-13-methyl-3-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 69205717

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 101404875) is (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-(trifluoromethylsulfonyl)-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)-3-hydroxy-13-methyl-2-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3c4cc(S(=O)(=O)C(F)(F)F)c(O)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is AFHJMTGZCIFKID-JPVZDGGYSA-N. The full InChI is InChI=1S/C19H21F3O4S/c1-18-7-6-11-12(14(18)4-5-17(18)24)3-2-10-8-15(23)16(9-13(10)11)27(25,26)19(20,21)22/h8-9,11-12,14,23H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1.
What are the key properties of (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 402.43 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 101404875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).