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

C28H28F4O2 — CID 129304773

IUPAC(8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1F
InChIInChI=1S/C28H28F4O2/c1-16-3-4-18(14-24(16)29)22-15-26(2)23(9-10-27(26,34)11-12-28(30,31)32)21-7-5-17-13-19(33)6-8-20(17)25(21)22/h3-4,13-14,21-23,34H,5-10,15H2,1-2H3/t21-,22+,23-,26-,27+/m0/s1
InChIKeyJOGLGDJRJSJFTQ-KCXTWHPGSA-N
MW472.52 g/mol
LogP6.33
Rot. Bonds1

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

(8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129304773) has the molecular formula C28H28F4O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-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-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID129304773
Molecular FormulaC28H28F4O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC Name(8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1F
InChIInChI=1S/C28H28F4O2/c1-16-3-4-18(14-24(16)29)22-15-26(2)23(9-10-27(26,34)11-12-28(30,31)32)21-7-5-17-13-19(33)6-8-20(17)25(21)22/h3-4,13-14,21-23,34H,5-10,15H2,1-2H3/t21-,22+,23-,26-,27+/m0/s1
InChIKeyJOGLGDJRJSJFTQ-KCXTWHPGSA-N
XLogP6.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-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-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-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-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129304773) is (8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-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-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-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-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is Cc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1F.
What is the InChIKey of (8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is JOGLGDJRJSJFTQ-KCXTWHPGSA-N. The full InChI is InChI=1S/C28H28F4O2/c1-16-3-4-18(14-24(16)29)22-15-26(2)23(9-10-27(26,34)11-12-28(30,31)32)21-7-5-17-13-19(33)6-8-20(17)25(21)22/h3-4,13-14,21-23,34H,5-10,15H2,1-2H3/t21-,22+,23-,26-,27+/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 472.52 g/mol, XLogP of 6.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129304773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).