[(8S,9S,13S,14S)-17-(4-methoxyphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate

C26H27F3O4S — CID 138969447

IUPAC[(8S,9S,13S,14S)-17-(4-methoxyphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
SMILESCOc1ccc(C2=CC[C@H]3[C@@H]4CCc5cc(OS(=O)(=O)C(F)(F)F)ccc5[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C26H27F3O4S/c1-25-14-13-21-20-10-8-19(33-34(30,31)26(27,28)29)15-17(20)5-9-22(21)24(25)12-11-23(25)16-3-6-18(32-2)7-4-16/h3-4,6-8,10-11,15,21-22,24H,5,9,12-14H2,1-2H3/t21-,22-,24+,25-/m1/s1
InChIKeyUHUKWNHNRMBZAD-YQIMAOPZSA-N
MW492.56 g/mol
LogP6.47
Rot. Bonds4

About [(8S,9S,13S,14S)-17-(4-methoxyphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate

[(8S,9S,13S,14S)-17-(4-methoxyphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate (PubChem CID 138969447) has the molecular formula C26H27F3O4S and a molecular weight of 492.56 g/mol. Its IUPAC name is [(8S,9S,13S,14S)-17-(4-methoxyphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(8S,9S,13S,14S)-17-(4-methoxyphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
PubChem CID138969447
Molecular FormulaC26H27F3O4S
Molecular Weight492.56 g/mol
Exact Mass492.16
IUPAC Name[(8S,9S,13S,14S)-17-(4-methoxyphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
SMILESCOc1ccc(C2=CC[C@H]3[C@@H]4CCc5cc(OS(=O)(=O)C(F)(F)F)ccc5[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C26H27F3O4S/c1-25-14-13-21-20-10-8-19(33-34(30,31)26(27,28)29)15-17(20)5-9-22(21)24(25)12-11-23(25)16-3-6-18(32-2)7-4-16/h3-4,6-8,10-11,15,21-22,24H,5,9,12-14H2,1-2H3/t21-,22-,24+,25-/m1/s1
InChIKeyUHUKWNHNRMBZAD-YQIMAOPZSA-N
XLogP6.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(8S,9S,13S,14S)-17-(4-methoxyphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

(8S,9S,13R,14S,17R)-17-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 10494182
(4aS,10aS)-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 10868985
[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
CID 46882781
(4aS,10aS)-7-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 13317780
3-Methoxyestra-1,3,5(10),16-tetraene
CID 251117
3-Methoxyestra-1,3,5(10)-triene
CID 151924
(17S)-3-methoxy-13-methyl-17-phenyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 44289451
(8S,9S,13S,14S,17S)-3-methoxy-13-methyl-17-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 53318533
[(6aR,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] trifluoromethanesulfonate
CID 168277951
[3-(1-Adamantyl)-4-butyl-5-methoxyphenyl] trifluoromethanesulfonate
CID 138975688
Methanesulfonic acid, trifluoro-, 7-methoxy-2-naphthalenyl ester
CID 10892112
3-Methoxy-17-(trifluoromethylsulfonyloxy)estra-1,3,5(10),16-tetraene
CID 10916719

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,13S,14S)-17-(4-methoxyphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(8S,9S,13S,14S)-17-(4-methoxyphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate (CID 138969447) is [(8S,9S,13S,14S)-17-(4-methoxyphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(8S,9S,13S,14S)-17-(4-methoxyphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(8S,9S,13S,14S)-17-(4-methoxyphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate is COc1ccc(C2=CC[C@H]3[C@@H]4CCc5cc(OS(=O)(=O)C(F)(F)F)ccc5[C@H]4CC[C@]23C)cc1.
What is the InChIKey of [(8S,9S,13S,14S)-17-(4-methoxyphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
The InChIKey is UHUKWNHNRMBZAD-YQIMAOPZSA-N. The full InChI is InChI=1S/C26H27F3O4S/c1-25-14-13-21-20-10-8-19(33-34(30,31)26(27,28)29)15-17(20)5-9-22(21)24(25)12-11-23(25)16-3-6-18(32-2)7-4-16/h3-4,6-8,10-11,15,21-22,24H,5,9,12-14H2,1-2H3/t21-,22-,24+,25-/m1/s1.
What are the key properties of [(8S,9S,13S,14S)-17-(4-methoxyphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
[(8S,9S,13S,14S)-17-(4-methoxyphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate has a molecular weight of 492.56 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,13S,14S)-17-(4-methoxyphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 138969447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).