11-(4-ethylsulfanylphenyl)-17-hydroxy-13-methyl-17-(2,3,3-trifluorobutan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C30H37F3O2S — CID 123854993

IUPAC11-(4-ethylsulfanylphenyl)-17-hydroxy-13-methyl-17-(2,3,3-trifluorobutan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCCSc1ccc(C2CC3(C)C(CCC3(O)C(C)(F)C(C)(F)F)C3CCC4=CC(=O)CCC4=C23)cc1
InChIInChI=1S/C30H37F3O2S/c1-5-36-21-10-6-18(7-11-21)24-17-27(2)25(14-15-30(27,35)28(3,31)29(4,32)33)23-12-8-19-16-20(34)9-13-22(19)26(23)24/h6-7,10-11,16,23-25,35H,5,8-9,12-15,17H2,1-4H3
InChIKeyVQVNDTOIPXYDPI-UHFFFAOYSA-N
MW518.69 g/mol
LogP7.81
Rot. Bonds5

About 11-(4-ethylsulfanylphenyl)-17-hydroxy-13-methyl-17-(2,3,3-trifluorobutan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

11-(4-ethylsulfanylphenyl)-17-hydroxy-13-methyl-17-(2,3,3-trifluorobutan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 123854993) has the molecular formula C30H37F3O2S and a molecular weight of 518.69 g/mol. Its IUPAC name is 11-(4-ethylsulfanylphenyl)-17-hydroxy-13-methyl-17-(2,3,3-trifluorobutan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name11-(4-ethylsulfanylphenyl)-17-hydroxy-13-methyl-17-(2,3,3-trifluorobutan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID123854993
Molecular FormulaC30H37F3O2S
Molecular Weight518.69 g/mol
Exact Mass518.25
IUPAC Name11-(4-ethylsulfanylphenyl)-17-hydroxy-13-methyl-17-(2,3,3-trifluorobutan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCCSc1ccc(C2CC3(C)C(CCC3(O)C(C)(F)C(C)(F)F)C3CCC4=CC(=O)CCC4=C23)cc1
InChIInChI=1S/C30H37F3O2S/c1-5-36-21-10-6-18(7-11-21)24-17-27(2)25(14-15-30(27,35)28(3,31)29(4,32)33)23-12-8-19-16-20(34)9-13-22(19)26(23)24/h6-7,10-11,16,23-25,35H,5,8-9,12-15,17H2,1-4H3
InChIKeyVQVNDTOIPXYDPI-UHFFFAOYSA-N
XLogP7.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 11-(4-ethylsulfanylphenyl)-17-hydroxy-13-methyl-17-(2,3,3-trifluorobutan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylsulfanylphenyl)-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 87338232
17-hydroxy-13-methyl-11-[4-(4-sulfanylphenyl)phenyl]-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 123416898
(11R)-17-hydroxy-13-methyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 88985642
(11R,13S,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-(trifluoromethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 10321961
(8S,11R,13S,14S,17S)-17-hydroxy-11-[4-(1-hydroxyethyl)phenyl]-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 18346565
(8S,11R,13S,14S,17R)-11-[4-(diethylaminomethyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 89314576
(8S,11R,13S,14S,17S)-11-[4-(4-fluorophenyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 87844992
4-[(11R,13S,17R)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethylbenzenesulfonamide
CID 87338420
4-[(11S,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethylbenzenesulfonamide
CID 123255624
N-ethyl-4-[(11R,13S,17R)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzamide
CID 89438029
(11R,13S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-11-phenyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;rhenium
CID 149077761
tert-butyl 2-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynoxy]acetate
CID 88849686

Frequently Asked Questions

What is the IUPAC name of 11-(4-ethylsulfanylphenyl)-17-hydroxy-13-methyl-17-(2,3,3-trifluorobutan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 11-(4-ethylsulfanylphenyl)-17-hydroxy-13-methyl-17-(2,3,3-trifluorobutan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 123854993) is 11-(4-ethylsulfanylphenyl)-17-hydroxy-13-methyl-17-(2,3,3-trifluorobutan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 11-(4-ethylsulfanylphenyl)-17-hydroxy-13-methyl-17-(2,3,3-trifluorobutan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 11-(4-ethylsulfanylphenyl)-17-hydroxy-13-methyl-17-(2,3,3-trifluorobutan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CCSc1ccc(C2CC3(C)C(CCC3(O)C(C)(F)C(C)(F)F)C3CCC4=CC(=O)CCC4=C23)cc1.
What is the InChIKey of 11-(4-ethylsulfanylphenyl)-17-hydroxy-13-methyl-17-(2,3,3-trifluorobutan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is VQVNDTOIPXYDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3O2S/c1-5-36-21-10-6-18(7-11-21)24-17-27(2)25(14-15-30(27,35)28(3,31)29(4,32)33)23-12-8-19-16-20(34)9-13-22(19)26(23)24/h6-7,10-11,16,23-25,35H,5,8-9,12-15,17H2,1-4H3.
What are the key properties of 11-(4-ethylsulfanylphenyl)-17-hydroxy-13-methyl-17-(2,3,3-trifluorobutan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
11-(4-ethylsulfanylphenyl)-17-hydroxy-13-methyl-17-(2,3,3-trifluorobutan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 518.69 g/mol, XLogP of 7.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-ethylsulfanylphenyl)-17-hydroxy-13-methyl-17-(2,3,3-trifluorobutan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 123854993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).