(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(methylsulfonimidoyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C27H30F5NO3S — CID 50907850

IUPAC(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(methylsulfonimidoyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILES[H]N=S(C)(=O)c1ccc([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/C27H30F5NO3S/c1-24-14-21(15-3-7-18(8-4-15)37(2,33)36)23-19-10-6-17(34)13-16(19)5-9-20(23)22(24)11-12-25(24,35)26(28,29)27(30,31)32/h3-4,7-8,13,20-22,33,35H,5-6,9-12,14H2,1-2H3/t20?,21-,22?,24+,25+,37?/m1/s1
InChIKeyQLRTYJSRWPHPAS-YXFIOZNWSA-N
MW543.60 g/mol
LogP6.55
Rot. Bonds3

About (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(methylsulfonimidoyl)phenyl]-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)-17-hydroxy-13-methyl-11-[4-(methylsulfonimidoyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 50907850) has the molecular formula C27H30F5NO3S and a molecular weight of 543.60 g/mol. Its IUPAC name is (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(methylsulfonimidoyl)phenyl]-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)-17-hydroxy-13-methyl-11-[4-(methylsulfonimidoyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID50907850
Molecular FormulaC27H30F5NO3S
Molecular Weight543.60 g/mol
Exact Mass543.19
IUPAC Name(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(methylsulfonimidoyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILES[H]N=S(C)(=O)c1ccc([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/C27H30F5NO3S/c1-24-14-21(15-3-7-18(8-4-15)37(2,33)36)23-19-10-6-17(34)13-16(19)5-9-20(23)22(24)11-12-25(24,35)26(28,29)27(30,31)32/h3-4,7-8,13,20-22,33,35H,5-6,9-12,14H2,1-2H3/t20?,21-,22?,24+,25+,37?/m1/s1
InChIKeyQLRTYJSRWPHPAS-YXFIOZNWSA-N
XLogP6.55
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.60
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(methylsulfonimidoyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(methylsulfonimidoyl)phenyl]-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)-17-hydroxy-13-methyl-11-[4-(methylsulfonimidoyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 50907850) is (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(methylsulfonimidoyl)phenyl]-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)-17-hydroxy-13-methyl-11-[4-(methylsulfonimidoyl)phenyl]-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)-17-hydroxy-13-methyl-11-[4-(methylsulfonimidoyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is [H]N=S(C)(=O)c1ccc([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)-17-hydroxy-13-methyl-11-[4-(methylsulfonimidoyl)phenyl]-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 QLRTYJSRWPHPAS-YXFIOZNWSA-N. The full InChI is InChI=1S/C27H30F5NO3S/c1-24-14-21(15-3-7-18(8-4-15)37(2,33)36)23-19-10-6-17(34)13-16(19)5-9-20(23)22(24)11-12-25(24,35)26(28,29)27(30,31)32/h3-4,7-8,13,20-22,33,35H,5-6,9-12,14H2,1-2H3/t20?,21-,22?,24+,25+,37?/m1/s1.
What are the key properties of (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(methylsulfonimidoyl)phenyl]-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)-17-hydroxy-13-methyl-11-[4-(methylsulfonimidoyl)phenyl]-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 543.60 g/mol, XLogP of 6.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(methylsulfonimidoyl)phenyl]-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 50907850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).