(8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-(2-oxopropoxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C24H30ClFO6 — CID 88831006

IUPAC(8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-(2-oxopropoxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)CO[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl
InChIInChI=1S/C24H30ClFO6/c1-13(27)12-32-20-9-17-16-5-4-14-8-15(28)6-7-21(14,2)23(16,26)18(29)10-22(17,3)24(20,31)19(30)11-25/h6-8,16-18,20,29,31H,4-5,9-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23?,24+/m0/s1
InChIKeyVEKPYZOCUYUZHW-ZKWWDRTASA-N
MW468.95 g/mol
LogP2.48
Rot. Bonds5

About (8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-(2-oxopropoxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-(2-oxopropoxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 88831006) has the molecular formula C24H30ClFO6 and a molecular weight of 468.95 g/mol. Its IUPAC name is (8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-(2-oxopropoxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-(2-oxopropoxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID88831006
Molecular FormulaC24H30ClFO6
Molecular Weight468.95 g/mol
Exact Mass468.17
IUPAC Name(8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-(2-oxopropoxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)CO[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl
InChIInChI=1S/C24H30ClFO6/c1-13(27)12-32-20-9-17-16-5-4-14-8-15(28)6-7-21(14,2)23(16,26)18(29)10-22(17,3)24(20,31)19(30)11-25/h6-8,16-18,20,29,31H,4-5,9-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23?,24+/m0/s1
InChIKeyVEKPYZOCUYUZHW-ZKWWDRTASA-N
XLogP2.48
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.95
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-(2-oxopropoxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88831567
(8S,9S,10S,11R,13S,14S,16S,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 51432735
(8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-[(2-phenyloxiran-2-yl)methoxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88831270
[2-[(8S,9R,10R,11S,13S,14S,16R,17S)-16-acetyloxy-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 172873946
(8S,10S,11S,13S,14S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-[(2-methylpropan-2-yl)oxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 139474255
ethane;[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 123133941
[2-[(8S,9R,10S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 5284539
[2-[(8S,10S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 91365153
[2-[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 91884660
[2-[(8S,9S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 12526634
(9R,10S,13S,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 146156743
(9R,10S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 58690193

Frequently Asked Questions

What is the IUPAC name of (8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-(2-oxopropoxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-(2-oxopropoxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 88831006) is (8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-(2-oxopropoxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-(2-oxopropoxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-(2-oxopropoxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is CC(=O)CO[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl.
What is the InChIKey of (8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-(2-oxopropoxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is VEKPYZOCUYUZHW-ZKWWDRTASA-N. The full InChI is InChI=1S/C24H30ClFO6/c1-13(27)12-32-20-9-17-16-5-4-14-8-15(28)6-7-21(14,2)23(16,26)18(29)10-22(17,3)24(20,31)19(30)11-25/h6-8,16-18,20,29,31H,4-5,9-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23?,24+/m0/s1.
What are the key properties of (8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-(2-oxopropoxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-(2-oxopropoxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 468.95 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-(2-oxopropoxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 88831006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).