(8S,9R,10S,13S,14S,16R)-13-(ethylsulfanylmethyl)-9-fluoro-16-methoxy-10-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one

C22H31FO2S — CID 158793201

IUPAC(8S,9R,10S,13S,14S,16R)-13-(ethylsulfanylmethyl)-9-fluoro-16-methoxy-10-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCCSC[C@]12CC[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](OC)C2
InChIInChI=1S/C22H31FO2S/c1-4-26-14-21-9-10-22(23)18(19(21)12-17(13-21)25-3)6-5-15-11-16(24)7-8-20(15,22)2/h7-8,11,17-19H,4-6,9-10,12-14H2,1-3H3/t17-,18+,19+,20+,21-,22-/m1/s1
InChIKeyISNQCOLOIQEQLO-HZQJRTDASA-N
MW378.55 g/mol
LogP5.13
Rot. Bonds4

About (8S,9R,10S,13S,14S,16R)-13-(ethylsulfanylmethyl)-9-fluoro-16-methoxy-10-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one

(8S,9R,10S,13S,14S,16R)-13-(ethylsulfanylmethyl)-9-fluoro-16-methoxy-10-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 158793201) has the molecular formula C22H31FO2S and a molecular weight of 378.55 g/mol. Its IUPAC name is (8S,9R,10S,13S,14S,16R)-13-(ethylsulfanylmethyl)-9-fluoro-16-methoxy-10-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10S,13S,14S,16R)-13-(ethylsulfanylmethyl)-9-fluoro-16-methoxy-10-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID158793201
Molecular FormulaC22H31FO2S
Molecular Weight378.55 g/mol
Exact Mass378.20
IUPAC Name(8S,9R,10S,13S,14S,16R)-13-(ethylsulfanylmethyl)-9-fluoro-16-methoxy-10-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCCSC[C@]12CC[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](OC)C2
InChIInChI=1S/C22H31FO2S/c1-4-26-14-21-9-10-22(23)18(19(21)12-17(13-21)25-3)6-5-15-11-16(24)7-8-20(15,22)2/h7-8,11,17-19H,4-6,9-10,12-14H2,1-3H3/t17-,18+,19+,20+,21-,22-/m1/s1
InChIKeyISNQCOLOIQEQLO-HZQJRTDASA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8S,9R,10S,13S,14S,16R)-13-(ethylsulfanylmethyl)-9-fluoro-16-methoxy-10-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9R,10S,13S,14S,16R)-9-fluoro-10,13,16-trimethyl-17-propanoyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 58756513
(8S,9R,10S,11R,13S,14S,16R)-17,17-bis(ethylsulfanyl)-9-fluoro-11-hydroxy-16-methoxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88684437
[(8S,9R,10S,13S,14S)-17-ethylsulfanyl-9-fluoro-10-methyl-3-oxo-17-prop-2-enylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 154399413
17-acetyl-9-fluoro-17-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 142866416
[2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 57076879
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propylsulfanylacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 14506507
[(8S,9R,10S,11S,13S,14S,16S,17R)-17-[2-(2-ethylsulfanylacetyl)oxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 14585194
[(8S,9R,10S,13S,14S,16S,17R)-17-(2-bromoacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101132606
[2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxybutanoate
CID 56635900
(17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate
CID 23277212
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-[2-(2-hydroxyethylsulfanyl)acetyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 14506625
(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-17-[2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 142037434

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13S,14S,16R)-13-(ethylsulfanylmethyl)-9-fluoro-16-methoxy-10-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10S,13S,14S,16R)-13-(ethylsulfanylmethyl)-9-fluoro-16-methoxy-10-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 158793201) is (8S,9R,10S,13S,14S,16R)-13-(ethylsulfanylmethyl)-9-fluoro-16-methoxy-10-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10S,13S,14S,16R)-13-(ethylsulfanylmethyl)-9-fluoro-16-methoxy-10-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10S,13S,14S,16R)-13-(ethylsulfanylmethyl)-9-fluoro-16-methoxy-10-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one is CCSC[C@]12CC[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](OC)C2.
What is the InChIKey of (8S,9R,10S,13S,14S,16R)-13-(ethylsulfanylmethyl)-9-fluoro-16-methoxy-10-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is ISNQCOLOIQEQLO-HZQJRTDASA-N. The full InChI is InChI=1S/C22H31FO2S/c1-4-26-14-21-9-10-22(23)18(19(21)12-17(13-21)25-3)6-5-15-11-16(24)7-8-20(15,22)2/h7-8,11,17-19H,4-6,9-10,12-14H2,1-3H3/t17-,18+,19+,20+,21-,22-/m1/s1.
What are the key properties of (8S,9R,10S,13S,14S,16R)-13-(ethylsulfanylmethyl)-9-fluoro-16-methoxy-10-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(8S,9R,10S,13S,14S,16R)-13-(ethylsulfanylmethyl)-9-fluoro-16-methoxy-10-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 378.55 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13S,14S,16R)-13-(ethylsulfanylmethyl)-9-fluoro-16-methoxy-10-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 158793201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).