(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

C22H29FO5S — CID 70565563

IUPAC(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
SMILESCCS(=O)(=O)C1=C(OC)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]12C
InChIInChI=1S/C22H29FO5S/c1-5-29(26,27)19-17(28-4)11-16-15-7-6-13-10-14(24)8-9-21(13,3)22(15,23)18(25)12-20(16,19)2/h8-10,15-16,18,25H,5-7,11-12H2,1-4H3/t15-,16-,18-,20-,21-,22?/m0/s1
InChIKeyOXKBGUSHBXSPDZ-AGPHWHDGSA-N
MW424.53 g/mol
LogP3.26
Rot. Bonds3

About (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

(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 (PubChem CID 70565563) has the molecular formula C22H29FO5S and a molecular weight of 424.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70565563
Molecular FormulaC22H29FO5S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name(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
SMILESCCS(=O)(=O)C1=C(OC)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]12C
InChIInChI=1S/C22H29FO5S/c1-5-29(26,27)19-17(28-4)11-16-15-7-6-13-10-14(24)8-9-21(13,3)22(15,23)18(25)12-20(16,19)2/h8-10,15-16,18,25H,5-7,11-12H2,1-4H3/t15-,16-,18-,20-,21-,22?/m0/s1
InChIKeyOXKBGUSHBXSPDZ-AGPHWHDGSA-N
XLogP3.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
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)-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
(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,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)-9-fluoro-11-hydroxy-10,13-dimethyl-16-(4-methylphenyl)sulfanyl-17-methylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57178204
(8S,9R,10S,11R,13S,14S,16R)-17,17-bis(ethylsulfanyl)-9-fluoro-11-hydroxy-16-methoxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88684437
[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
ethyl (2Z)-2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene)acetate
CID 170453078
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCS(=O)(=O)C1=C(OC)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]12C.
What is the InChIKey of (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?
The InChIKey is OXKBGUSHBXSPDZ-AGPHWHDGSA-N. The full InChI is InChI=1S/C22H29FO5S/c1-5-29(26,27)19-17(28-4)11-16-15-7-6-13-10-14(24)8-9-21(13,3)22(15,23)18(25)12-20(16,19)2/h8-10,15-16,18,25H,5-7,11-12H2,1-4H3/t15-,16-,18-,20-,21-,22?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 424.53 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70565563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).