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

C33H33F5O4S — CID 88849730

IUPAC(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(3-methylsulfonylphenyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](c3ccc(-c4cccc(S(C)(=O)=O)c4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H33F5O4S/c1-30-18-27(20-8-6-19(7-9-20)21-4-3-5-24(17-21)43(2,41)42)29-25-13-11-23(39)16-22(25)10-12-26(29)28(30)14-15-31(30,40)32(34,35)33(36,37)38/h3-9,16-17,26-28,40H,10-15,18H2,1-2H3/t26?,27-,28?,30+,31+/m1/s1
InChIKeyVPGKBAPLZRCOMT-MUDKOERHSA-N
MW620.68 g/mol
LogP7.59
Rot. Bonds4

About (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(3-methylsulfonylphenyl)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-(3-methylsulfonylphenyl)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 88849730) has the molecular formula C33H33F5O4S and a molecular weight of 620.68 g/mol. Its IUPAC name is (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(3-methylsulfonylphenyl)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-(3-methylsulfonylphenyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID88849730
Molecular FormulaC33H33F5O4S
Molecular Weight620.68 g/mol
Exact Mass620.20
IUPAC Name(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(3-methylsulfonylphenyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](c3ccc(-c4cccc(S(C)(=O)=O)c4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H33F5O4S/c1-30-18-27(20-8-6-19(7-9-20)21-4-3-5-24(17-21)43(2,41)42)29-25-13-11-23(39)16-22(25)10-12-26(29)28(30)14-15-31(30,40)32(34,35)33(36,37)38/h3-9,16-17,26-28,40H,10-15,18H2,1-2H3/t26?,27-,28?,30+,31+/m1/s1
InChIKeyVPGKBAPLZRCOMT-MUDKOERHSA-N
XLogP7.59
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.68
LogP ≤ 57.59
H-Bond Donors ≤ 51
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-(3-methylsulfonylphenyl)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-(3-methylsulfonylphenyl)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-(3-methylsulfonylphenyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 88849730) is (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(3-methylsulfonylphenyl)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-(3-methylsulfonylphenyl)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-(3-methylsulfonylphenyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12C[C@H](c3ccc(-c4cccc(S(C)(=O)=O)c4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(3-methylsulfonylphenyl)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 VPGKBAPLZRCOMT-MUDKOERHSA-N. The full InChI is InChI=1S/C33H33F5O4S/c1-30-18-27(20-8-6-19(7-9-20)21-4-3-5-24(17-21)43(2,41)42)29-25-13-11-23(39)16-22(25)10-12-26(29)28(30)14-15-31(30,40)32(34,35)33(36,37)38/h3-9,16-17,26-28,40H,10-15,18H2,1-2H3/t26?,27-,28?,30+,31+/m1/s1.
What are the key properties of (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(3-methylsulfonylphenyl)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-(3-methylsulfonylphenyl)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 620.68 g/mol, XLogP of 7.59, 4 rotatable bonds, 1 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-(3-methylsulfonylphenyl)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 88849730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).