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

C35H33F5O4S — CID 50899056

IUPAC(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[2-(4-methylsulfonylphenyl)ethynyl]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(C#Cc4ccc(S(C)(=O)=O)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C35H33F5O4S/c1-32-20-29(23-9-5-21(6-10-23)3-4-22-7-13-26(14-8-22)45(2,43)44)31-27-16-12-25(41)19-24(27)11-15-28(31)30(32)17-18-33(32,42)34(36,37)35(38,39)40/h5-10,13-14,19,28-30,42H,11-12,15-18,20H2,1-2H3/t28?,29-,30?,32+,33+/m1/s1
InChIKeyKUGXIMCSKDLFMY-UQJPFXGCSA-N
MW644.70 g/mol
LogP7.32
Rot. Bonds3

About (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[2-(4-methylsulfonylphenyl)ethynyl]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-[2-(4-methylsulfonylphenyl)ethynyl]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 50899056) has the molecular formula C35H33F5O4S and a molecular weight of 644.70 g/mol. Its IUPAC name is (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[2-(4-methylsulfonylphenyl)ethynyl]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-[2-(4-methylsulfonylphenyl)ethynyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID50899056
Molecular FormulaC35H33F5O4S
Molecular Weight644.70 g/mol
Exact Mass644.20
IUPAC Name(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[2-(4-methylsulfonylphenyl)ethynyl]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(C#Cc4ccc(S(C)(=O)=O)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C35H33F5O4S/c1-32-20-29(23-9-5-21(6-10-23)3-4-22-7-13-26(14-8-22)45(2,43)44)31-27-16-12-25(41)19-24(27)11-15-28(31)30(32)17-18-33(32,42)34(36,37)35(38,39)40/h5-10,13-14,19,28-30,42H,11-12,15-18,20H2,1-2H3/t28?,29-,30?,32+,33+/m1/s1
InChIKeyKUGXIMCSKDLFMY-UQJPFXGCSA-N
XLogP7.32
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.70
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[2-(4-methylsulfonylphenyl)ethynyl]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-[2-(4-methylsulfonylphenyl)ethynyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 50899056) is (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[2-(4-methylsulfonylphenyl)ethynyl]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-[2-(4-methylsulfonylphenyl)ethynyl]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-[2-(4-methylsulfonylphenyl)ethynyl]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(C#Cc4ccc(S(C)(=O)=O)cc4)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-[2-(4-methylsulfonylphenyl)ethynyl]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 KUGXIMCSKDLFMY-UQJPFXGCSA-N. The full InChI is InChI=1S/C35H33F5O4S/c1-32-20-29(23-9-5-21(6-10-23)3-4-22-7-13-26(14-8-22)45(2,43)44)31-27-16-12-25(41)19-24(27)11-15-28(31)30(32)17-18-33(32,42)34(36,37)35(38,39)40/h5-10,13-14,19,28-30,42H,11-12,15-18,20H2,1-2H3/t28?,29-,30?,32+,33+/m1/s1.
What are the key properties of (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[2-(4-methylsulfonylphenyl)ethynyl]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-[2-(4-methylsulfonylphenyl)ethynyl]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 644.70 g/mol, XLogP of 7.32, 3 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-[2-(4-methylsulfonylphenyl)ethynyl]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 50899056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).