Se-methyl (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-16-methylidene-3,11-dioxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthrene-17-carboselenoate

C22H25FO4Se — CID 11744523

IUPACSe-methyl (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-16-methylidene-3,11-dioxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthrene-17-carboselenoate
SMILESC=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)[Se]C
InChIInChI=1S/C22H25FO4Se/c1-12-9-16-15-6-5-13-10-14(24)7-8-19(13,2)21(15,23)17(25)11-20(16,3)22(12,27)18(26)28-4/h7-8,10,15-16,27H,1,5-6,9,11H2,2-4H3/t15-,16-,19-,20-,21-,22-/m0/s1
InChIKeyGWKBNMHGIJRWOL-VWCSCAALSA-N
MW451.40 g/mol
LogP2.74
Rot. Bonds2

About Se-methyl (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-16-methylidene-3,11-dioxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthrene-17-carboselenoate

Se-methyl (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-16-methylidene-3,11-dioxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthrene-17-carboselenoate (PubChem CID 11744523) has the molecular formula C22H25FO4Se and a molecular weight of 451.40 g/mol. Its IUPAC name is Se-methyl (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-16-methylidene-3,11-dioxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthrene-17-carboselenoate.

Molecular Properties

Compound NameSe-methyl (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-16-methylidene-3,11-dioxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthrene-17-carboselenoate
PubChem CID11744523
Molecular FormulaC22H25FO4Se
Molecular Weight451.40 g/mol
Exact Mass452.09
IUPAC NameSe-methyl (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-16-methylidene-3,11-dioxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthrene-17-carboselenoate
SMILESC=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)[Se]C
InChIInChI=1S/C22H25FO4Se/c1-12-9-16-15-6-5-13-10-14(24)7-8-19(13,2)21(15,23)17(25)11-20(16,3)22(12,27)18(26)28-4/h7-8,10,15-16,27H,1,5-6,9,11H2,2-4H3/t15-,16-,19-,20-,21-,22-/m0/s1
InChIKeyGWKBNMHGIJRWOL-VWCSCAALSA-N
XLogP2.74
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze Se-methyl (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-16-methylidene-3,11-dioxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthrene-17-carboselenoate with MolForge

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Related Compounds

(9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
CID 59311340
(8S,9R,10S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-17-hydroxy-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione;propanoic acid
CID 88860719
(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,2,6,7,8,12,14,15-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 22793428
[(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
(8S,9R,10S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-17-hydroxy-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione;dipropan-2-yl hexanedioate
CID 88731228
[(8S,9R,10S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 99565413
[17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 2792
[(8S,9R,10S,13S,14S,16R,17R)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 99565412
[(9R,17R)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 24871310
[(8S,9R,10S,13S,14S,16S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 12962579
(8S,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 54535827
chloromethyl (8S,9R,10S,13S,14S,16R,17R)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propan-2-yloxycarbonyloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 18644069

Frequently Asked Questions

What is the IUPAC name of Se-methyl (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-16-methylidene-3,11-dioxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthrene-17-carboselenoate?
The IUPAC name of Se-methyl (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-16-methylidene-3,11-dioxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthrene-17-carboselenoate (CID 11744523) is Se-methyl (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-16-methylidene-3,11-dioxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthrene-17-carboselenoate.
What is the SMILES notation for Se-methyl (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-16-methylidene-3,11-dioxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthrene-17-carboselenoate?
The canonical SMILES for Se-methyl (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-16-methylidene-3,11-dioxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthrene-17-carboselenoate is C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)[Se]C.
What is the InChIKey of Se-methyl (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-16-methylidene-3,11-dioxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthrene-17-carboselenoate?
The InChIKey is GWKBNMHGIJRWOL-VWCSCAALSA-N. The full InChI is InChI=1S/C22H25FO4Se/c1-12-9-16-15-6-5-13-10-14(24)7-8-19(13,2)21(15,23)17(25)11-20(16,3)22(12,27)18(26)28-4/h7-8,10,15-16,27H,1,5-6,9,11H2,2-4H3/t15-,16-,19-,20-,21-,22-/m0/s1.
What are the key properties of Se-methyl (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-16-methylidene-3,11-dioxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthrene-17-carboselenoate?
Se-methyl (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-16-methylidene-3,11-dioxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthrene-17-carboselenoate has a molecular weight of 451.40 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Se-methyl (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-16-methylidene-3,11-dioxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthrene-17-carboselenoate is sourced from PubChem (CID 11744523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).