(8S,9R,10S,11S,13S,14S)-17-(2-chloro-1-trimethylsilyloxyethenyl)-9-fluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one

C24H32ClFO3Si — CID 86736013

IUPAC(8S,9R,10S,11S,13S,14S)-17-(2-chloro-1-trimethylsilyloxyethenyl)-9-fluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC=C(C(=CCl)O[Si](C)(C)C)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C24H32ClFO3Si/c1-22-13-21(28)24(26)18(7-6-15-12-16(27)10-11-23(15,24)2)17(22)8-9-19(22)20(14-25)29-30(3,4)5/h9-12,14,17-18,21,28H,6-8,13H2,1-5H3/t17-,18-,21-,22-,23-,24-/m0/s1
InChIKeyOEQAMVGJYQLTEE-ASHRYJKQSA-N
MW451.05 g/mol
LogP5.83
Rot. Bonds3

About (8S,9R,10S,11S,13S,14S)-17-(2-chloro-1-trimethylsilyloxyethenyl)-9-fluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one

(8S,9R,10S,11S,13S,14S)-17-(2-chloro-1-trimethylsilyloxyethenyl)-9-fluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 86736013) has the molecular formula C24H32ClFO3Si and a molecular weight of 451.05 g/mol. Its IUPAC name is (8S,9R,10S,11S,13S,14S)-17-(2-chloro-1-trimethylsilyloxyethenyl)-9-fluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10S,11S,13S,14S)-17-(2-chloro-1-trimethylsilyloxyethenyl)-9-fluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID86736013
Molecular FormulaC24H32ClFO3Si
Molecular Weight451.05 g/mol
Exact Mass450.18
IUPAC Name(8S,9R,10S,11S,13S,14S)-17-(2-chloro-1-trimethylsilyloxyethenyl)-9-fluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC=C(C(=CCl)O[Si](C)(C)C)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C24H32ClFO3Si/c1-22-13-21(28)24(26)18(7-6-15-12-16(27)10-11-23(15,24)2)17(22)8-9-19(22)20(14-25)29-30(3,4)5/h9-12,14,17-18,21,28H,6-8,13H2,1-5H3/t17-,18-,21-,22-,23-,24-/m0/s1
InChIKeyOEQAMVGJYQLTEE-ASHRYJKQSA-N
XLogP5.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.05
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (8S,9R,10S,11S,13S,14S)-17-(2-chloro-1-trimethylsilyloxyethenyl)-9-fluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,9R,10S,11S,13S,14R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 124899178
(8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70580639
[2-(9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
CID 3824685
(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfonyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70544973
(8S,9R,10S,11S,13S,14S,16R)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 10925673
10b-fluoro-2,3,11-trihydroxy-2,10a,12a-trimethyl-3,4,4a,4b,5,6,11,12-octahydrochrysene-1,8-dione
CID 4204365
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70022447
(8S,9R,10S,11S,13S,14S)-17-acetyl-9-bromo-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 139070574
(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
(8S,10S,11S,13S,14S)-17-ethylsulfonyl-9-fluoro-11-hydroxy-16-methoxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70565563
(2R,3R,4aS,4bS,10aS,10bR,11S,12aS)-10b-fluoro-2,3,11-trihydroxy-2-(2-hydroxyacetyl)-10a,12a-dimethyl-3,4,4a,4b,5,6,11,12-octahydrochrysene-1,8-dione
CID 154726069
methyl (8R,9S,10S,11R,13S,14S)-17-(2-acetyloxyacetyl)-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-11-carboxylate
CID 162860698

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11S,13S,14S)-17-(2-chloro-1-trimethylsilyloxyethenyl)-9-fluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10S,11S,13S,14S)-17-(2-chloro-1-trimethylsilyloxyethenyl)-9-fluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one (CID 86736013) is (8S,9R,10S,11S,13S,14S)-17-(2-chloro-1-trimethylsilyloxyethenyl)-9-fluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10S,11S,13S,14S)-17-(2-chloro-1-trimethylsilyloxyethenyl)-9-fluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10S,11S,13S,14S)-17-(2-chloro-1-trimethylsilyloxyethenyl)-9-fluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC=C(C(=CCl)O[Si](C)(C)C)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of (8S,9R,10S,11S,13S,14S)-17-(2-chloro-1-trimethylsilyloxyethenyl)-9-fluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is OEQAMVGJYQLTEE-ASHRYJKQSA-N. The full InChI is InChI=1S/C24H32ClFO3Si/c1-22-13-21(28)24(26)18(7-6-15-12-16(27)10-11-23(15,24)2)17(22)8-9-19(22)20(14-25)29-30(3,4)5/h9-12,14,17-18,21,28H,6-8,13H2,1-5H3/t17-,18-,21-,22-,23-,24-/m0/s1.
What are the key properties of (8S,9R,10S,11S,13S,14S)-17-(2-chloro-1-trimethylsilyloxyethenyl)-9-fluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
(8S,9R,10S,11S,13S,14S)-17-(2-chloro-1-trimethylsilyloxyethenyl)-9-fluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 451.05 g/mol, XLogP of 5.83, 3 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)-17-(2-chloro-1-trimethylsilyloxyethenyl)-9-fluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 86736013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).