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

C25H32ClFO5 — CID 88726229

IUPAC[(8S,9R,10S,11S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@]1(C(=O)CCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C25H32ClFO5/c1-14(2)21(31)32-24(20(30)13-26)10-8-17-18-6-5-15-11-16(28)7-9-22(15,3)25(18,27)19(29)12-23(17,24)4/h7,9,11,14,17-19,29H,5-6,8,10,12-13H2,1-4H3/t17-,18-,19-,22-,23-,24-,25-/m0/s1
InChIKeyJSJKFVXQDIXUNM-ZLOBPOPUSA-N
MW466.98 g/mol
LogP4.10
Rot. Bonds4

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

[(8S,9R,10S,11S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate (PubChem CID 88726229) has the molecular formula C25H32ClFO5 and a molecular weight of 466.98 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(8S,9R,10S,11S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate
PubChem CID88726229
Molecular FormulaC25H32ClFO5
Molecular Weight466.98 g/mol
Exact Mass466.19
IUPAC Name[(8S,9R,10S,11S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@]1(C(=O)CCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C25H32ClFO5/c1-14(2)21(31)32-24(20(30)13-26)10-8-17-18-6-5-15-11-16(28)7-9-22(15,3)25(18,27)19(29)12-23(17,24)4/h7,9,11,14,17-19,29H,5-6,8,10,12-13H2,1-4H3/t17-,18-,19-,22-,23-,24-,25-/m0/s1
InChIKeyJSJKFVXQDIXUNM-ZLOBPOPUSA-N
XLogP4.10
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.98
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[(8S,9R,10S,11S,13S,14S,16S,17R)-17-(chloromethylsulfanylcarbonyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate
CID 12962484
[(8S,9R,10S,11S,13S,14S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 163285717
(8S,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 54420312
(8R,9R,10R,11S,13S,14R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124907373
[2-[(8R,9R,10S,11S,13S,14R,17R)-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 51397658
[2-[(9R,11S)-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 9563
(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,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylpropanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 12962441
1-O-[(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-O-methyl 2-methylpropanedioate
CID 88636494
(8S,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 54535827
(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,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-[(2S)-2-hydroxypropanoyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 56841872

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate?
The IUPAC name of [(8S,9R,10S,11S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate (CID 88726229) is [(8S,9R,10S,11S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate.
What is the SMILES notation for [(8S,9R,10S,11S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate?
The canonical SMILES for [(8S,9R,10S,11S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate is CC(C)C(=O)O[C@]1(C(=O)CCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.
What is the InChIKey of [(8S,9R,10S,11S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate?
The InChIKey is JSJKFVXQDIXUNM-ZLOBPOPUSA-N. The full InChI is InChI=1S/C25H32ClFO5/c1-14(2)21(31)32-24(20(30)13-26)10-8-17-18-6-5-15-11-16(28)7-9-22(15,3)25(18,27)19(29)12-23(17,24)4/h7,9,11,14,17-19,29H,5-6,8,10,12-13H2,1-4H3/t17-,18-,19-,22-,23-,24-,25-/m0/s1.
What are the key properties of [(8S,9R,10S,11S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate?
[(8S,9R,10S,11S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate has a molecular weight of 466.98 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,11S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate is sourced from PubChem (CID 88726229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).