(11R,13S,17S)-11-(4-ethylsulfanylphenyl)-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

C28H31F5O2S — CID 50907631

IUPAC(11R,13S,17S)-11-(4-ethylsulfanylphenyl)-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
SMILESCCSc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C28H31F5O2S/c1-3-36-19-8-4-16(5-9-19)22-15-25(2)23(12-13-26(25,35)27(29,30)28(31,32)33)21-10-6-17-14-18(34)7-11-20(17)24(21)22/h4-5,8-9,14,21-23,35H,3,6-7,10-13,15H2,1-2H3/t21?,22-,23?,25+,26+/m1/s1
InChIKeyVENHNEYODXAEBY-GAMJZTEASA-N
MW526.61 g/mol
LogP7.63
Rot. Bonds4

About (11R,13S,17S)-11-(4-ethylsulfanylphenyl)-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

(11R,13S,17S)-11-(4-ethylsulfanylphenyl)-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 (PubChem CID 50907631) has the molecular formula C28H31F5O2S and a molecular weight of 526.61 g/mol. Its IUPAC name is (11R,13S,17S)-11-(4-ethylsulfanylphenyl)-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.

Molecular Properties

Compound Name(11R,13S,17S)-11-(4-ethylsulfanylphenyl)-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
PubChem CID50907631
Molecular FormulaC28H31F5O2S
Molecular Weight526.61 g/mol
Exact Mass526.20
IUPAC Name(11R,13S,17S)-11-(4-ethylsulfanylphenyl)-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
SMILESCCSc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C28H31F5O2S/c1-3-36-19-8-4-16(5-9-19)22-15-25(2)23(12-13-26(25,35)27(29,30)28(31,32)33)21-10-6-17-14-18(34)7-11-20(17)24(21)22/h4-5,8-9,14,21-23,35H,3,6-7,10-13,15H2,1-2H3/t21?,22-,23?,25+,26+/m1/s1
InChIKeyVENHNEYODXAEBY-GAMJZTEASA-N
XLogP7.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11R,13S,17S)-11-(4-ethylsulfanylphenyl)-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?
The IUPAC name of (11R,13S,17S)-11-(4-ethylsulfanylphenyl)-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 50907631) is (11R,13S,17S)-11-(4-ethylsulfanylphenyl)-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.
What is the SMILES notation for (11R,13S,17S)-11-(4-ethylsulfanylphenyl)-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?
The canonical SMILES for (11R,13S,17S)-11-(4-ethylsulfanylphenyl)-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 is CCSc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of (11R,13S,17S)-11-(4-ethylsulfanylphenyl)-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?
The InChIKey is VENHNEYODXAEBY-GAMJZTEASA-N. The full InChI is InChI=1S/C28H31F5O2S/c1-3-36-19-8-4-16(5-9-19)22-15-25(2)23(12-13-26(25,35)27(29,30)28(31,32)33)21-10-6-17-14-18(34)7-11-20(17)24(21)22/h4-5,8-9,14,21-23,35H,3,6-7,10-13,15H2,1-2H3/t21?,22-,23?,25+,26+/m1/s1.
What are the key properties of (11R,13S,17S)-11-(4-ethylsulfanylphenyl)-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?
(11R,13S,17S)-11-(4-ethylsulfanylphenyl)-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 has a molecular weight of 526.61 g/mol, XLogP of 7.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S,17S)-11-(4-ethylsulfanylphenyl)-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 is sourced from PubChem (CID 50907631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).