[(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

C25H32ClFO5 — CID 88802344

IUPAC[(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@]1(C(=O)CCl)C(C)C[C@H]2[C@@H]3C(F)CC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C25H32ClFO5/c1-5-20(31)32-25(19(30)12-26)13(2)8-16-21-17(27)10-14-9-15(28)6-7-23(14,3)22(21)18(29)11-24(16,25)4/h6-7,9,13,16-18,21-22,29H,5,8,10-12H2,1-4H3/t13?,16-,17?,18?,21+,22-,23-,24-,25-/m0/s1
InChIKeyQGFFOHZNPIOURB-LKXWYEKUSA-N
MW466.98 g/mol
LogP3.96
Rot. Bonds4

About [(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

[(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 88802344) has the molecular formula C25H32ClFO5 and a molecular weight of 466.98 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

Compound Name[(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
PubChem CID88802344
Molecular FormulaC25H32ClFO5
Molecular Weight466.98 g/mol
Exact Mass466.19
IUPAC Name[(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@]1(C(=O)CCl)C(C)C[C@H]2[C@@H]3C(F)CC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C25H32ClFO5/c1-5-20(31)32-25(19(30)12-26)13(2)8-16-21-17(27)10-14-9-15(28)6-7-23(14,3)22(21)18(29)11-24(16,25)4/h6-7,9,13,16-18,21-22,29H,5,8,10-12H2,1-4H3/t13?,16-,17?,18?,21+,22-,23-,24-,25-/m0/s1
InChIKeyQGFFOHZNPIOURB-LKXWYEKUSA-N
XLogP3.96
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 ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate 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

[(7S,8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-7,11-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22806009
[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-bromoacetyl)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22806102
chloromethyl (7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 22806100
[(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88727534
[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-7-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 22805977
[(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] propanoate
CID 57374814
[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70503996
[2-[(3Z,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-11-hydroxy-3-hydroxyimino-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 59810272
[(8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22805955
[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 87925019
[(6S,7S,8S,9R,10S,11S,13S,14S,16S,17S)-7-chloro-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 22815965
[(8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-bromoacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22805951

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
The IUPAC name of [(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate (CID 88802344) is [(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate.
What is the SMILES notation for [(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
The canonical SMILES for [(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@]1(C(=O)CCl)C(C)C[C@H]2[C@@H]3C(F)CC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C.
What is the InChIKey of [(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
The InChIKey is QGFFOHZNPIOURB-LKXWYEKUSA-N. The full InChI is InChI=1S/C25H32ClFO5/c1-5-20(31)32-25(19(30)12-26)13(2)8-16-21-17(27)10-14-9-15(28)6-7-23(14,3)22(21)18(29)11-24(16,25)4/h6-7,9,13,16-18,21-22,29H,5,8,10-12H2,1-4H3/t13?,16-,17?,18?,21+,22-,23-,24-,25-/m0/s1.
What are the key properties of [(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
[(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 466.98 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 88802344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).