(8S,9R,11S,13S,14S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C34H41F5O3S — CID 90694417

IUPAC(8S,9R,11S,13S,14S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12C[C@H](c3ccc(OCCCCCS(=O)CCCC(F)(F)C(F)(F)F)cc3)[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C34H41F5O3S/c1-32-22-28(31-26-9-4-3-8-23(26)12-15-27(31)29(32)16-17-30(32)40)24-10-13-25(14-11-24)42-19-5-2-6-20-43(41)21-7-18-33(35,36)34(37,38)39/h3-4,8-11,13-14,27-29,31H,2,5-7,12,15-22H2,1H3/t27-,28+,29-,31+,32-,43?/m0/s1
InChIKeyPLLHHOPKIUFEFH-IMLDRZGLSA-N
MW624.76 g/mol
LogP8.78
Rot. Bonds12

About (8S,9R,11S,13S,14S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8S,9R,11S,13S,14S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 90694417) has the molecular formula C34H41F5O3S and a molecular weight of 624.76 g/mol. Its IUPAC name is (8S,9R,11S,13S,14S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8S,9R,11S,13S,14S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID90694417
Molecular FormulaC34H41F5O3S
Molecular Weight624.76 g/mol
Exact Mass624.27
IUPAC Name(8S,9R,11S,13S,14S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12C[C@H](c3ccc(OCCCCCS(=O)CCCC(F)(F)C(F)(F)F)cc3)[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C34H41F5O3S/c1-32-22-28(31-26-9-4-3-8-23(26)12-15-27(31)29(32)16-17-30(32)40)24-10-13-25(14-11-24)42-19-5-2-6-20-43(41)21-7-18-33(35,36)34(37,38)39/h3-4,8-11,13-14,27-29,31H,2,5-7,12,15-22H2,1H3/t27-,28+,29-,31+,32-,43?/m0/s1
InChIKeyPLLHHOPKIUFEFH-IMLDRZGLSA-N
XLogP8.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.76
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9R,11S,13S,14S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(11beta,17beta)-11-(4-((5-((4,4,5,5,5-Pentafluoropentyl)sulfonyl)pentyl)oxy)phenyl)estra-1,3,5(10)-triene-3,17-diol
CID 6918261
(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 11132151
(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(1,1,2,2,2-pentafluoroethylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70694390
(11S,13S,17S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 9809825
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145969433
(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 18185656
13-methyl-3-(6,6,6-trifluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 134842632
1,1,1-trifluoro-7-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]heptane-3-sulfonyl fluoride
CID 134938946
(8R,9S,13S,14S)-13-methyl-3-(4,4,4-trifluorobutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 134946833
[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 134991036
(8R,9S,13S)-13-methyl-3-[(E)-6,6,6-trifluorohex-3-enoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 135023284
(8R,9S,13S,14S)-13-methyl-3-[(1R,3S)-3-[4-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 139124957

Frequently Asked Questions

What is the IUPAC name of (8S,9R,11S,13S,14S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8S,9R,11S,13S,14S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 90694417) is (8S,9R,11S,13S,14S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8S,9R,11S,13S,14S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8S,9R,11S,13S,14S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12C[C@H](c3ccc(OCCCCCS(=O)CCCC(F)(F)C(F)(F)F)cc3)[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8S,9R,11S,13S,14S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is PLLHHOPKIUFEFH-IMLDRZGLSA-N. The full InChI is InChI=1S/C34H41F5O3S/c1-32-22-28(31-26-9-4-3-8-23(26)12-15-27(31)29(32)16-17-30(32)40)24-10-13-25(14-11-24)42-19-5-2-6-20-43(41)21-7-18-33(35,36)34(37,38)39/h3-4,8-11,13-14,27-29,31H,2,5-7,12,15-22H2,1H3/t27-,28+,29-,31+,32-,43?/m0/s1.
What are the key properties of (8S,9R,11S,13S,14S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8S,9R,11S,13S,14S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 624.76 g/mol, XLogP of 8.78, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,11S,13S,14S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 90694417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).