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

C33H33FO4S — CID 57146659

IUPAC(8S,11R,13S,14S,17S)-11-(4-fluorophenyl)-17-hydroxy-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](c3ccc(F)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C33H33FO4S/c1-32-20-29(22-5-8-24(34)9-6-22)31-27-14-10-25(35)19-23(27)7-13-28(31)30(32)16-18-33(32,36)17-15-21-3-11-26(12-4-21)39(2,37)38/h3-6,8-9,11-12,19,28-30,36H,7,10,13-14,16,18,20H2,1-2H3/t28-,29+,30-,32-,33-/m0/s1
InChIKeyPLGIGTCZKFOOMH-LNAXGRFASA-N
MW544.69 g/mol
LogP5.91
Rot. Bonds2

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

(8S,11R,13S,14S,17S)-11-(4-fluorophenyl)-17-hydroxy-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57146659) has the molecular formula C33H33FO4S and a molecular weight of 544.69 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-(4-fluorophenyl)-17-hydroxy-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-11-(4-fluorophenyl)-17-hydroxy-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID57146659
Molecular FormulaC33H33FO4S
Molecular Weight544.69 g/mol
Exact Mass544.21
IUPAC Name(8S,11R,13S,14S,17S)-11-(4-fluorophenyl)-17-hydroxy-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](c3ccc(F)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C33H33FO4S/c1-32-20-29(22-5-8-24(34)9-6-22)31-27-14-10-25(35)19-23(27)7-13-28(31)30(32)16-18-33(32,36)17-15-21-3-11-26(12-4-21)39(2,37)38/h3-6,8-9,11-12,19,28-30,36H,7,10,13-14,16,18,20H2,1-2H3/t28-,29+,30-,32-,33-/m0/s1
InChIKeyPLGIGTCZKFOOMH-LNAXGRFASA-N
XLogP5.91
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,11R,13S,14S,17S)-11-(4-fluorophenyl)-17-hydroxy-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-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 (8S,11R,13S,14S,17S)-11-(4-fluorophenyl)-17-hydroxy-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-11-(4-fluorophenyl)-17-hydroxy-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 57146659) is (8S,11R,13S,14S,17S)-11-(4-fluorophenyl)-17-hydroxy-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17S)-11-(4-fluorophenyl)-17-hydroxy-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-11-(4-fluorophenyl)-17-hydroxy-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12C[C@H](c3ccc(F)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (8S,11R,13S,14S,17S)-11-(4-fluorophenyl)-17-hydroxy-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is PLGIGTCZKFOOMH-LNAXGRFASA-N. The full InChI is InChI=1S/C33H33FO4S/c1-32-20-29(22-5-8-24(34)9-6-22)31-27-14-10-25(35)19-23(27)7-13-28(31)30(32)16-18-33(32,36)17-15-21-3-11-26(12-4-21)39(2,37)38/h3-6,8-9,11-12,19,28-30,36H,7,10,13-14,16,18,20H2,1-2H3/t28-,29+,30-,32-,33-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-11-(4-fluorophenyl)-17-hydroxy-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-11-(4-fluorophenyl)-17-hydroxy-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 544.69 g/mol, XLogP of 5.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-11-(4-fluorophenyl)-17-hydroxy-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57146659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).