(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one

C22H27FO4 — CID 70603309

IUPAC(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one
SMILESCC1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C=C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C22H27FO4/c1-13-10-17-16-5-4-14-11-15(25)6-7-19(14,2)21(16,23)9-8-20(17,3)22(13,27)18(26)12-24/h6-9,11,13,16-17,24,27H,4-5,10,12H2,1-3H3/t13?,16-,17-,19-,20-,21+,22-/m0/s1
InChIKeyOETCKCTXJGBGQR-AONIMPLKSA-N
MW374.45 g/mol
LogP2.70
Rot. Bonds2

About (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one

(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70603309) has the molecular formula C22H27FO4 and a molecular weight of 374.45 g/mol. Its IUPAC name is (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one
PubChem CID70603309
Molecular FormulaC22H27FO4
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one
SMILESCC1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C=C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C22H27FO4/c1-13-10-17-16-5-4-14-11-15(25)6-7-19(14,2)21(16,23)9-8-20(17,3)22(13,27)18(26)12-24/h6-9,11,13,16-17,24,27H,4-5,10,12H2,1-3H3/t13?,16-,17-,19-,20-,21+,22-/m0/s1
InChIKeyOETCKCTXJGBGQR-AONIMPLKSA-N
XLogP2.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.70
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,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one
CID 75000659
(9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
CID 59311340
(8R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 175434953
(8S,9R,10S,11R,13R,14R,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124918511
(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 21140858
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;hydrochloride
CID 71082506
17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 78122693
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;propane
CID 90689368
acetic acid;(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70542684
[2-[(8S,9R,10S,13S,14S,16S,17R)-17-acetyloxy-9-fluoro-10,13,16-trimethyl-3-oxo-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67710680
(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-11-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 22793375
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;formic acid
CID 175553608

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one (CID 70603309) is (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one is CC1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C=C[C@]2(C)[C@@]1(O)C(=O)CO.
What is the InChIKey of (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is OETCKCTXJGBGQR-AONIMPLKSA-N. The full InChI is InChI=1S/C22H27FO4/c1-13-10-17-16-5-4-14-11-15(25)6-7-19(14,2)21(16,23)9-8-20(17,3)22(13,27)18(26)12-24/h6-9,11,13,16-17,24,27H,4-5,10,12H2,1-3H3/t13?,16-,17-,19-,20-,21+,22-/m0/s1.
What are the key properties of (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one?
(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 374.45 g/mol, XLogP of 2.70, 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,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70603309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).