(8S,9R,10S,13S,14S,17S)-9-fluoro-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,3,6,7,8,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-2-one

C22H29FO4 — CID 57159841

IUPAC(8S,9R,10S,13S,14S,17S)-9-fluoro-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,3,6,7,8,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-2-one
SMILESC=C1C[C@H]2[C@@H]3CCC4=CC(O)C(=O)C[C@]4(C)[C@@]3(F)CC[C@]2(C)[C@H]1C(=O)CO
InChIInChI=1S/C22H29FO4/c1-12-8-15-14-5-4-13-9-16(25)17(26)10-21(13,3)22(14,23)7-6-20(15,2)19(12)18(27)11-24/h9,14-16,19,24-25H,1,4-8,10-11H2,2-3H3/t14-,15-,16?,19+,20-,21-,22+/m0/s1
InChIKeyRTVAYOJFUUDWQS-ZIRAPABKSA-N
MW376.47 g/mol
LogP2.92
Rot. Bonds2

About (8S,9R,10S,13S,14S,17S)-9-fluoro-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,3,6,7,8,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-2-one

(8S,9R,10S,13S,14S,17S)-9-fluoro-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,3,6,7,8,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-2-one (PubChem CID 57159841) has the molecular formula C22H29FO4 and a molecular weight of 376.47 g/mol. Its IUPAC name is (8S,9R,10S,13S,14S,17S)-9-fluoro-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,3,6,7,8,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-2-one.

Molecular Properties

Compound Name(8S,9R,10S,13S,14S,17S)-9-fluoro-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,3,6,7,8,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-2-one
PubChem CID57159841
Molecular FormulaC22H29FO4
Molecular Weight376.47 g/mol
Exact Mass376.20
IUPAC Name(8S,9R,10S,13S,14S,17S)-9-fluoro-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,3,6,7,8,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-2-one
SMILESC=C1C[C@H]2[C@@H]3CCC4=CC(O)C(=O)C[C@]4(C)[C@@]3(F)CC[C@]2(C)[C@H]1C(=O)CO
InChIInChI=1S/C22H29FO4/c1-12-8-15-14-5-4-13-9-16(25)17(26)10-21(13,3)22(14,23)7-6-20(15,2)19(12)18(27)11-24/h9,14-16,19,24-25H,1,4-8,10-11H2,2-3H3/t14-,15-,16?,19+,20-,21-,22+/m0/s1
InChIKeyRTVAYOJFUUDWQS-ZIRAPABKSA-N
XLogP2.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,9R,10S,13S,14S,17S)-9-fluoro-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,3,6,7,8,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-2-one with MolForge

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Related Compounds

(8S,9R,10S,13S,14S,17R)-9-fluoro-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-3,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-2-one
CID 57278964
(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,6,7,8,11,12,14,15-octahydrocyclopenta[a]phenanthrene-2,3-dione
CID 57086689
(8R,9R,10R,13S,14S,17S)-6,9-difluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-12,14,15,17-tetrahydro-8H-cyclopenta[a]phenanthrene-1,3,11-trione
CID 57220247
[2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate
CID 57032615
(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,2,6,7,8,12,14,15-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 22793428
(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 22814328
(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70527239
(8S,9R,10S,13S,14S,16R)-9-fluoro-10,13,16-trimethyl-17-propanoyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 58756513
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22793426
[2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 57076879
(8S,9R,10S,11S,13S,14R,16R,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 51546411
(8S,9R,10S,13S,14S,17S)-9-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl bromide
CID 56993125

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13S,14S,17S)-9-fluoro-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,3,6,7,8,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-2-one?
The IUPAC name of (8S,9R,10S,13S,14S,17S)-9-fluoro-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,3,6,7,8,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-2-one (CID 57159841) is (8S,9R,10S,13S,14S,17S)-9-fluoro-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,3,6,7,8,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-2-one.
What is the SMILES notation for (8S,9R,10S,13S,14S,17S)-9-fluoro-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,3,6,7,8,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-2-one?
The canonical SMILES for (8S,9R,10S,13S,14S,17S)-9-fluoro-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,3,6,7,8,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-2-one is C=C1C[C@H]2[C@@H]3CCC4=CC(O)C(=O)C[C@]4(C)[C@@]3(F)CC[C@]2(C)[C@H]1C(=O)CO.
What is the InChIKey of (8S,9R,10S,13S,14S,17S)-9-fluoro-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,3,6,7,8,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-2-one?
The InChIKey is RTVAYOJFUUDWQS-ZIRAPABKSA-N. The full InChI is InChI=1S/C22H29FO4/c1-12-8-15-14-5-4-13-9-16(25)17(26)10-21(13,3)22(14,23)7-6-20(15,2)19(12)18(27)11-24/h9,14-16,19,24-25H,1,4-8,10-11H2,2-3H3/t14-,15-,16?,19+,20-,21-,22+/m0/s1.
What are the key properties of (8S,9R,10S,13S,14S,17S)-9-fluoro-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,3,6,7,8,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-2-one?
(8S,9R,10S,13S,14S,17S)-9-fluoro-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,3,6,7,8,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-2-one has a molecular weight of 376.47 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13S,14S,17S)-9-fluoro-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,3,6,7,8,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-2-one is sourced from PubChem (CID 57159841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).