[(7R,8R,9R,10S,11S,13S,14S,17S)-7,9,11-trichloro-17-(2-fluoroacetyl)-10,13-dimethyl-16-methylidene-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

C25H28Cl3FO4 — CID 22806029

IUPAC[(7R,8R,9R,10S,11S,13S,14S,17S)-7,9,11-trichloro-17-(2-fluoroacetyl)-10,13-dimethyl-16-methylidene-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESC=C1C[C@H]2[C@@H]3[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]2(C)[C@]1(OC(=O)CC)C(=O)CF
InChIInChI=1S/C25H28Cl3FO4/c1-5-20(32)33-25(19(31)12-29)13(2)8-16-21-17(26)10-14-9-15(30)6-7-22(14,3)24(21,28)18(27)11-23(16,25)4/h6-7,9,16-18,21H,2,5,8,10-12H2,1,3-4H3/t16-,17+,18-,21+,22-,23-,24+,25+/m0/s1
InChIKeyCGFLZVSHDRDEEH-RPOHODPTSA-N
MW517.85 g/mol
LogP5.49
Rot. Bonds4

About [(7R,8R,9R,10S,11S,13S,14S,17S)-7,9,11-trichloro-17-(2-fluoroacetyl)-10,13-dimethyl-16-methylidene-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

[(7R,8R,9R,10S,11S,13S,14S,17S)-7,9,11-trichloro-17-(2-fluoroacetyl)-10,13-dimethyl-16-methylidene-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 22806029) has the molecular formula C25H28Cl3FO4 and a molecular weight of 517.85 g/mol. Its IUPAC name is [(7R,8R,9R,10S,11S,13S,14S,17S)-7,9,11-trichloro-17-(2-fluoroacetyl)-10,13-dimethyl-16-methylidene-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

Compound Name[(7R,8R,9R,10S,11S,13S,14S,17S)-7,9,11-trichloro-17-(2-fluoroacetyl)-10,13-dimethyl-16-methylidene-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
PubChem CID22806029
Molecular FormulaC25H28Cl3FO4
Molecular Weight517.85 g/mol
Exact Mass516.10
IUPAC Name[(7R,8R,9R,10S,11S,13S,14S,17S)-7,9,11-trichloro-17-(2-fluoroacetyl)-10,13-dimethyl-16-methylidene-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESC=C1C[C@H]2[C@@H]3[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]2(C)[C@]1(OC(=O)CC)C(=O)CF
InChIInChI=1S/C25H28Cl3FO4/c1-5-20(32)33-25(19(31)12-29)13(2)8-16-21-17(26)10-14-9-15(30)6-7-22(14,3)24(21,28)18(27)11-23(16,25)4/h6-7,9,16-18,21H,2,5,8,10-12H2,1,3-4H3/t16-,17+,18-,21+,22-,23-,24+,25+/m0/s1
InChIKeyCGFLZVSHDRDEEH-RPOHODPTSA-N
XLogP5.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.85
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(7R,8R,9R,10S,11S,13S,14S,17S)-7,9,11-trichloro-17-(2-fluoroacetyl)-10,13-dimethyl-16-methylidene-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate with MolForge

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Related Compounds

chloromethyl (7S,8R,9R,10S,11S,13S,14S,17S)-9-fluoro-7,11-dihydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 22806131
[(8S,9S,10R,13S,14S,17R)-7-chloro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88802364
chloromethyl (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-17-propanoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22806019
[(8S,9R,10S,11S,13S,14S,17S)-9-chloro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88714746
(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
[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 22794983
[(8S,9R,10S,13S,14S,17R)-7-chloro-6,9-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] propanoate
CID 88760068
9,11-dichloro-17-hydroxy-10,13,17-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 3465914
[(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88802344
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12,19-trichloro-8-(2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 22816480
[(7S,8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-7,11-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22806009
[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

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9R,10S,11S,13S,14S,17S)-7,9,11-trichloro-17-(2-fluoroacetyl)-10,13-dimethyl-16-methylidene-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
The IUPAC name of [(7R,8R,9R,10S,11S,13S,14S,17S)-7,9,11-trichloro-17-(2-fluoroacetyl)-10,13-dimethyl-16-methylidene-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate (CID 22806029) is [(7R,8R,9R,10S,11S,13S,14S,17S)-7,9,11-trichloro-17-(2-fluoroacetyl)-10,13-dimethyl-16-methylidene-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate.
What is the SMILES notation for [(7R,8R,9R,10S,11S,13S,14S,17S)-7,9,11-trichloro-17-(2-fluoroacetyl)-10,13-dimethyl-16-methylidene-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
The canonical SMILES for [(7R,8R,9R,10S,11S,13S,14S,17S)-7,9,11-trichloro-17-(2-fluoroacetyl)-10,13-dimethyl-16-methylidene-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate is C=C1C[C@H]2[C@@H]3[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]2(C)[C@]1(OC(=O)CC)C(=O)CF.
What is the InChIKey of [(7R,8R,9R,10S,11S,13S,14S,17S)-7,9,11-trichloro-17-(2-fluoroacetyl)-10,13-dimethyl-16-methylidene-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
The InChIKey is CGFLZVSHDRDEEH-RPOHODPTSA-N. The full InChI is InChI=1S/C25H28Cl3FO4/c1-5-20(32)33-25(19(31)12-29)13(2)8-16-21-17(26)10-14-9-15(30)6-7-22(14,3)24(21,28)18(27)11-23(16,25)4/h6-7,9,16-18,21H,2,5,8,10-12H2,1,3-4H3/t16-,17+,18-,21+,22-,23-,24+,25+/m0/s1.
What are the key properties of [(7R,8R,9R,10S,11S,13S,14S,17S)-7,9,11-trichloro-17-(2-fluoroacetyl)-10,13-dimethyl-16-methylidene-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
[(7R,8R,9R,10S,11S,13S,14S,17S)-7,9,11-trichloro-17-(2-fluoroacetyl)-10,13-dimethyl-16-methylidene-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 517.85 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9R,10S,11S,13S,14S,17S)-7,9,11-trichloro-17-(2-fluoroacetyl)-10,13-dimethyl-16-methylidene-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 22806029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).