[(8S,9R,10S,11S,13S,14S,16S,17S)-9-chloro-4-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

C25H31ClF2O5 — CID 88759508

IUPAC[(8S,9R,10S,11S,13S,14S,16S,17S)-9-chloro-4-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@@]1(C(=O)CF)[C@@H](C)C[C@H]2[C@@H]3CCC4=C(F)C(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
InChIInChI=1S/C25H31ClF2O5/c1-5-20(32)33-25(19(31)12-27)13(2)10-16-14-6-7-15-21(28)17(29)8-9-22(15,3)24(14,26)18(30)11-23(16,25)4/h8-9,13-14,16,18,30H,5-7,10-12H2,1-4H3/t13-,14-,16-,18-,22-,23-,24-,25+/m0/s1
InChIKeyMRABXXHDGLXUKF-PQABDIRPSA-N
MW484.97 g/mol
LogP4.40
Rot. Bonds4

About [(8S,9R,10S,11S,13S,14S,16S,17S)-9-chloro-4-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

[(8S,9R,10S,11S,13S,14S,16S,17S)-9-chloro-4-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 88759508) has the molecular formula C25H31ClF2O5 and a molecular weight of 484.97 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,14S,16S,17S)-9-chloro-4-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

Compound Name[(8S,9R,10S,11S,13S,14S,16S,17S)-9-chloro-4-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
PubChem CID88759508
Molecular FormulaC25H31ClF2O5
Molecular Weight484.97 g/mol
Exact Mass484.18
IUPAC Name[(8S,9R,10S,11S,13S,14S,16S,17S)-9-chloro-4-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@@]1(C(=O)CF)[C@@H](C)C[C@H]2[C@@H]3CCC4=C(F)C(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
InChIInChI=1S/C25H31ClF2O5/c1-5-20(32)33-25(19(31)12-27)13(2)10-16-14-6-7-15-21(28)17(29)8-9-22(15,3)24(14,26)18(30)11-23(16,25)4/h8-9,13-14,16,18,30H,5-7,10-12H2,1-4H3/t13-,14-,16-,18-,22-,23-,24-,25+/m0/s1
InChIKeyMRABXXHDGLXUKF-PQABDIRPSA-N
XLogP4.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.97
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(8S,9R,10S,11S,13S,14S,16S,17S)-9-chloro-4-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate with MolForge

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Related Compounds

[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-4-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
CID 70563774
[(8S,9R,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-4,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88759435
[(8S,9R,10S,11S,13S,14S,16S,17R)-4,9-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 88761219
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-4-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70562558
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 87063840
[2-[(8S,9S,10S,13S,14S,17S)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 129010238
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 21700
[(8S,9R,10S,11S,13S,14S,16S,17S)-4,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 70563125
[(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-4,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88761202
[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-chloroacetyl)-4,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88761195
[2-[(8S,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;propanoic acid;hydrate
CID 66592976
[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate
CID 67924439

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,14S,16S,17S)-9-chloro-4-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The IUPAC name of [(8S,9R,10S,11S,13S,14S,16S,17S)-9-chloro-4-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (CID 88759508) is [(8S,9R,10S,11S,13S,14S,16S,17S)-9-chloro-4-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.
What is the SMILES notation for [(8S,9R,10S,11S,13S,14S,16S,17S)-9-chloro-4-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The canonical SMILES for [(8S,9R,10S,11S,13S,14S,16S,17S)-9-chloro-4-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@@]1(C(=O)CF)[C@@H](C)C[C@H]2[C@@H]3CCC4=C(F)C(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C.
What is the InChIKey of [(8S,9R,10S,11S,13S,14S,16S,17S)-9-chloro-4-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The InChIKey is MRABXXHDGLXUKF-PQABDIRPSA-N. The full InChI is InChI=1S/C25H31ClF2O5/c1-5-20(32)33-25(19(31)12-27)13(2)10-16-14-6-7-15-21(28)17(29)8-9-22(15,3)24(14,26)18(30)11-23(16,25)4/h8-9,13-14,16,18,30H,5-7,10-12H2,1-4H3/t13-,14-,16-,18-,22-,23-,24-,25+/m0/s1.
What are the key properties of [(8S,9R,10S,11S,13S,14S,16S,17S)-9-chloro-4-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?
[(8S,9R,10S,11S,13S,14S,16S,17S)-9-chloro-4-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 484.97 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,11S,13S,14S,16S,17S)-9-chloro-4-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 88759508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).