(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-fluoro-17-hydroxy-10,13,16-trimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one

C22H25Cl2FO3 — CID 22793355

IUPAC(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-fluoro-17-hydroxy-10,13,16-trimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](F)C[C@]2(C)[C@@]1(O)C(=O)CCl
InChIInChI=1S/C22H25Cl2FO3/c1-12-8-16-15-5-4-13-9-14(26)6-7-19(13,2)21(15,24)17(25)10-20(16,3)22(12,28)18(27)11-23/h4-7,9,12,15-17,28H,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
InChIKeyLXBACQKSNLRXMX-CXSFZGCWSA-N
MW427.34 g/mol
LogP4.16
Rot. Bonds2

About (8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-fluoro-17-hydroxy-10,13,16-trimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one

(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-fluoro-17-hydroxy-10,13,16-trimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one (PubChem CID 22793355) has the molecular formula C22H25Cl2FO3 and a molecular weight of 427.34 g/mol. Its IUPAC name is (8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-fluoro-17-hydroxy-10,13,16-trimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-fluoro-17-hydroxy-10,13,16-trimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one
PubChem CID22793355
Molecular FormulaC22H25Cl2FO3
Molecular Weight427.34 g/mol
Exact Mass426.12
IUPAC Name(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-fluoro-17-hydroxy-10,13,16-trimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](F)C[C@]2(C)[C@@]1(O)C(=O)CCl
InChIInChI=1S/C22H25Cl2FO3/c1-12-8-16-15-5-4-13-9-14(26)6-7-19(13,2)21(15,24)17(25)10-20(16,3)22(12,28)18(27)11-23/h4-7,9,12,15-17,28H,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
InChIKeyLXBACQKSNLRXMX-CXSFZGCWSA-N
XLogP4.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-fluoro-17-hydroxy-10,13,16-trimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9R,10S,11S,13S,14S,17R)-9-chloro-17-(2-chloroacetyl)-11-fluoro-17-hydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one
CID 22793353
(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-fluoro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 22793368
(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-11-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 22793375
(8S,9R,10S,11S,13S,14S,17R)-9,11-dichloro-17-(2-chloroacetyl)-17-hydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one
CID 22793325
(8S,9R,10S,11S,13S,14S,16R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-9-chloro-17-(2-chloroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 91868252
(8S,9S,10S,11R,13S,14S,16S,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 51432735
[2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70581990
[17-(2-chloroacetyl)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate
CID 78122659
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 22802007
(8S,9R,10S,11S,13S,14S,16R,17R)-9,11-dichloro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 22793124
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-9,11-dichloro-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22808999
S-(chloromethyl) (6S,8S,9R,10R,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
CID 172873972

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-fluoro-17-hydroxy-10,13,16-trimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-fluoro-17-hydroxy-10,13,16-trimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one (CID 22793355) is (8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-fluoro-17-hydroxy-10,13,16-trimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-fluoro-17-hydroxy-10,13,16-trimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-fluoro-17-hydroxy-10,13,16-trimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one is C[C@@H]1C[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](F)C[C@]2(C)[C@@]1(O)C(=O)CCl.
What is the InChIKey of (8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-fluoro-17-hydroxy-10,13,16-trimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is LXBACQKSNLRXMX-CXSFZGCWSA-N. The full InChI is InChI=1S/C22H25Cl2FO3/c1-12-8-16-15-5-4-13-9-14(26)6-7-19(13,2)21(15,24)17(25)10-20(16,3)22(12,28)18(27)11-23/h4-7,9,12,15-17,28H,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1.
What are the key properties of (8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-fluoro-17-hydroxy-10,13,16-trimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one?
(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-fluoro-17-hydroxy-10,13,16-trimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 427.34 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-fluoro-17-hydroxy-10,13,16-trimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 22793355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).