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

C20H25FO5S — CID 10000827

IUPAC(6R,8S,9R,10S,11S,13S,14S)-9-fluoro-6,11-dihydroxy-10,13-dimethyl-17-methylsulfonyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1[C@H](O)C[C@H]1[C@@H]3CC=C(S(C)(=O)=O)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C20H25FO5S/c1-18-10-16(24)20(21)13(12(18)4-5-17(18)27(3,25)26)9-15(23)14-8-11(22)6-7-19(14,20)2/h5-8,12-13,15-16,23-24H,4,9-10H2,1-3H3/t12-,13-,15+,16-,18-,19-,20-/m0/s1
InChIKeyJLUKDLNTLCMRHG-BVBLFJQYSA-N
MW396.48 g/mol
LogP1.87
Rot. Bonds1

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

(6R,8S,9R,10S,11S,13S,14S)-9-fluoro-6,11-dihydroxy-10,13-dimethyl-17-methylsulfonyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 10000827) has the molecular formula C20H25FO5S and a molecular weight of 396.48 g/mol. Its IUPAC name is (6R,8S,9R,10S,11S,13S,14S)-9-fluoro-6,11-dihydroxy-10,13-dimethyl-17-methylsulfonyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6R,8S,9R,10S,11S,13S,14S)-9-fluoro-6,11-dihydroxy-10,13-dimethyl-17-methylsulfonyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID10000827
Molecular FormulaC20H25FO5S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name(6R,8S,9R,10S,11S,13S,14S)-9-fluoro-6,11-dihydroxy-10,13-dimethyl-17-methylsulfonyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1[C@H](O)C[C@H]1[C@@H]3CC=C(S(C)(=O)=O)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C20H25FO5S/c1-18-10-16(24)20(21)13(12(18)4-5-17(18)27(3,25)26)9-15(23)14-8-11(22)6-7-19(14,20)2/h5-8,12-13,15-16,23-24H,4,9-10H2,1-3H3/t12-,13-,15+,16-,18-,19-,20-/m0/s1
InChIKeyJLUKDLNTLCMRHG-BVBLFJQYSA-N
XLogP1.87
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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
(10R,17S)-10,17-difluoro-9-hydroxy-4,11-dimethylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one
CID 143213231
(6R,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 166024605
2-[(1S,2R,4R,8S,9S,11S,12R,13S,19R)-12-fluoro-11,19-dihydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetic acid
CID 126968809
(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
(6S,9R,10S,11S,13S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142271916
(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 67710657
(6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16,17-tetramethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one;formic acid
CID 143257796
(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
(6R,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(furan-2-carbonyloxy)-6,11-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 91864512
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-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] methanesulfonate
CID 134498282

Frequently Asked Questions

What is the IUPAC name of (6R,8S,9R,10S,11S,13S,14S)-9-fluoro-6,11-dihydroxy-10,13-dimethyl-17-methylsulfonyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (6R,8S,9R,10S,11S,13S,14S)-9-fluoro-6,11-dihydroxy-10,13-dimethyl-17-methylsulfonyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one (CID 10000827) is (6R,8S,9R,10S,11S,13S,14S)-9-fluoro-6,11-dihydroxy-10,13-dimethyl-17-methylsulfonyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6R,8S,9R,10S,11S,13S,14S)-9-fluoro-6,11-dihydroxy-10,13-dimethyl-17-methylsulfonyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6R,8S,9R,10S,11S,13S,14S)-9-fluoro-6,11-dihydroxy-10,13-dimethyl-17-methylsulfonyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one is C[C@]12C=CC(=O)C=C1[C@H](O)C[C@H]1[C@@H]3CC=C(S(C)(=O)=O)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of (6R,8S,9R,10S,11S,13S,14S)-9-fluoro-6,11-dihydroxy-10,13-dimethyl-17-methylsulfonyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is JLUKDLNTLCMRHG-BVBLFJQYSA-N. The full InChI is InChI=1S/C20H25FO5S/c1-18-10-16(24)20(21)13(12(18)4-5-17(18)27(3,25)26)9-15(23)14-8-11(22)6-7-19(14,20)2/h5-8,12-13,15-16,23-24H,4,9-10H2,1-3H3/t12-,13-,15+,16-,18-,19-,20-/m0/s1.
What are the key properties of (6R,8S,9R,10S,11S,13S,14S)-9-fluoro-6,11-dihydroxy-10,13-dimethyl-17-methylsulfonyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
(6R,8S,9R,10S,11S,13S,14S)-9-fluoro-6,11-dihydroxy-10,13-dimethyl-17-methylsulfonyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 396.48 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8S,9R,10S,11S,13S,14S)-9-fluoro-6,11-dihydroxy-10,13-dimethyl-17-methylsulfonyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 10000827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).