(5R,8S,11R,13S,14S,17S)-11-(4-ethenylphenyl)-5,17-dihydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C28H31F5O3 — CID 87432709

IUPAC(5R,8S,11R,13S,14S,17S)-11-(4-ethenylphenyl)-5,17-dihydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC=Cc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CC[C@@]4(O)CC(=O)CCC4=C32)cc1
InChIInChI=1S/C28H31F5O3/c1-3-16-4-6-17(7-5-16)20-15-24(2)21(11-13-26(24,36)27(29,30)28(31,32)33)19-10-12-25(35)14-18(34)8-9-22(25)23(19)20/h3-7,19-21,35-36H,1,8-15H2,2H3/t19-,20+,21-,24-,25+,26-/m0/s1
InChIKeyHEXMAWOAKYOPFZ-DEUWXWQDSA-N
MW510.54 g/mol
LogP6.35
Rot. Bonds3

About (5R,8S,11R,13S,14S,17S)-11-(4-ethenylphenyl)-5,17-dihydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(5R,8S,11R,13S,14S,17S)-11-(4-ethenylphenyl)-5,17-dihydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 87432709) has the molecular formula C28H31F5O3 and a molecular weight of 510.54 g/mol. Its IUPAC name is (5R,8S,11R,13S,14S,17S)-11-(4-ethenylphenyl)-5,17-dihydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,8S,11R,13S,14S,17S)-11-(4-ethenylphenyl)-5,17-dihydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID87432709
Molecular FormulaC28H31F5O3
Molecular Weight510.54 g/mol
Exact Mass510.22
IUPAC Name(5R,8S,11R,13S,14S,17S)-11-(4-ethenylphenyl)-5,17-dihydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC=Cc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CC[C@@]4(O)CC(=O)CCC4=C32)cc1
InChIInChI=1S/C28H31F5O3/c1-3-16-4-6-17(7-5-16)20-15-24(2)21(11-13-26(24,36)27(29,30)28(31,32)33)19-10-12-25(35)14-18(34)8-9-22(25)23(19)20/h3-7,19-21,35-36H,1,8-15H2,2H3/t19-,20+,21-,24-,25+,26-/m0/s1
InChIKeyHEXMAWOAKYOPFZ-DEUWXWQDSA-N
XLogP6.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.54
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R,8S,11R,13S,14S,17S)-11-(4-ethenylphenyl)-5,17-dihydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

Lonaprisan
CID 6918548
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10838643
US11124537, Table 3.12.2
CID 129304731
US11124537, Table 3.13.2
CID 129304735
US11124537, Table 3.26.1
CID 129304737
US11124537, Table 3.19.2
CID 129304836
US11124537, Table 3.39.1
CID 129307032
US11124537, Table 3.28.2
CID 129304744
US11124537, Table 3.15.2
CID 129304773
US11124537, Table 3.30.2
CID 129304848
(8S,11R,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 127020967
(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-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 71236935

Frequently Asked Questions

What is the IUPAC name of (5R,8S,11R,13S,14S,17S)-11-(4-ethenylphenyl)-5,17-dihydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,8S,11R,13S,14S,17S)-11-(4-ethenylphenyl)-5,17-dihydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 87432709) is (5R,8S,11R,13S,14S,17S)-11-(4-ethenylphenyl)-5,17-dihydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,8S,11R,13S,14S,17S)-11-(4-ethenylphenyl)-5,17-dihydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,8S,11R,13S,14S,17S)-11-(4-ethenylphenyl)-5,17-dihydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is C=Cc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CC[C@@]4(O)CC(=O)CCC4=C32)cc1.
What is the InChIKey of (5R,8S,11R,13S,14S,17S)-11-(4-ethenylphenyl)-5,17-dihydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is HEXMAWOAKYOPFZ-DEUWXWQDSA-N. The full InChI is InChI=1S/C28H31F5O3/c1-3-16-4-6-17(7-5-16)20-15-24(2)21(11-13-26(24,36)27(29,30)28(31,32)33)19-10-12-25(35)14-18(34)8-9-22(25)23(19)20/h3-7,19-21,35-36H,1,8-15H2,2H3/t19-,20+,21-,24-,25+,26-/m0/s1.
What are the key properties of (5R,8S,11R,13S,14S,17S)-11-(4-ethenylphenyl)-5,17-dihydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(5R,8S,11R,13S,14S,17S)-11-(4-ethenylphenyl)-5,17-dihydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 510.54 g/mol, XLogP of 6.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,11R,13S,14S,17S)-11-(4-ethenylphenyl)-5,17-dihydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 87432709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).