(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

C22H28ClFO4 — CID 22793375

IUPAC(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
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](F)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(26)6-7-19(13,2)21(15,23)17(24)10-20(16,3)22(12,28)18(27)11-25/h6-7,9,12,15-17,25,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
InChIKeyVBJZBGOWRYAHEQ-CXSFZGCWSA-N
MW410.91 g/mol
LogP3.14
Rot. Bonds2

About (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

(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 (PubChem CID 22793375) has the molecular formula C22H28ClFO4 and a molecular weight of 410.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22793375
Molecular FormulaC22H28ClFO4
Molecular Weight410.91 g/mol
Exact Mass410.17
IUPAC Name(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
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](F)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(26)6-7-19(13,2)21(15,23)17(24)10-20(16,3)22(12,28)18(27)11-25/h6-7,9,12,15-17,25,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
InChIKeyVBJZBGOWRYAHEQ-CXSFZGCWSA-N
XLogP3.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-fluoro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 22793368
acetic acid;(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70445548
[2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70581990
(8S,9R,10S,11S,13S,14S,16R,17R)-9,11-dichloro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 22793124
(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-chloro-11,17-dihydroxy-10,13,16-trimethyl-17-(2-sulfanylacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 131717397
17-(2-aminoacetyl)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 59223631
(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
(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
(1S,2S,10S,11S,13S,14R,15S,17R)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 131675561

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](F)C[C@]2(C)[C@@]1(O)C(=O)CO.
What is the InChIKey of (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?
The InChIKey is VBJZBGOWRYAHEQ-CXSFZGCWSA-N. The full InChI is InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(26)6-7-19(13,2)21(15,23)17(24)10-20(16,3)22(12,28)18(27)11-25/h6-7,9,12,15-17,25,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.91 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22793375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).