[(8S,9S,10R,11S,13S,14S,16S,17R)-4-fluoro-11-hydroxy-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

C25H33FO5S — CID 88766320

IUPAC[(8S,9S,10R,11S,13S,14S,16S,17R)-4-fluoro-11-hydroxy-17-methoxycarbothioyl-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(=S)OC)[C@@H](C)C[C@H]2[C@@H]3CCC4=C(F)C(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C25H33FO5S/c1-6-19(29)31-25(22(32)30-5)13(2)11-16-14-7-8-15-21(26)17(27)9-10-23(15,3)20(14)18(28)12-24(16,25)4/h9-10,13-14,16,18,20,28H,6-8,11-12H2,1-5H3/t13-,14-,16-,18-,20+,23-,24-,25-/m0/s1
InChIKeyWTBHJHAOLMGMJX-BZRJKLRHSA-N
MW464.60 g/mol
LogP4.47
Rot. Bonds3

About [(8S,9S,10R,11S,13S,14S,16S,17R)-4-fluoro-11-hydroxy-17-methoxycarbothioyl-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,11S,13S,14S,16S,17R)-4-fluoro-11-hydroxy-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 88766320) has the molecular formula C25H33FO5S and a molecular weight of 464.60 g/mol. Its IUPAC name is [(8S,9S,10R,11S,13S,14S,16S,17R)-4-fluoro-11-hydroxy-17-methoxycarbothioyl-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,11S,13S,14S,16S,17R)-4-fluoro-11-hydroxy-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
PubChem CID88766320
Molecular FormulaC25H33FO5S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name[(8S,9S,10R,11S,13S,14S,16S,17R)-4-fluoro-11-hydroxy-17-methoxycarbothioyl-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(=S)OC)[C@@H](C)C[C@H]2[C@@H]3CCC4=C(F)C(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C25H33FO5S/c1-6-19(29)31-25(22(32)30-5)13(2)11-16-14-7-8-15-21(26)17(27)9-10-23(15,3)20(14)18(28)12-24(16,25)4/h9-10,13-14,16,18,20,28H,6-8,11-12H2,1-5H3/t13-,14-,16-,18-,20+,23-,24-,25-/m0/s1
InChIKeyWTBHJHAOLMGMJX-BZRJKLRHSA-N
XLogP4.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(8S,9S,10R,11S,13S,14S,16S,17R)-4-fluoro-11-hydroxy-17-methoxycarbothioyl-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

[(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22815660
[(6S,8S,9S,10R,11S,13S,14S,16R,17R)-4,6-difluoro-17-(2-fluoroacetyl)-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 88761101
[(16R)-17-(fluoromethylsulfanylcarbonyl)-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 163928197
[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
[(8S,9R,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-4,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88759435
[(8S,9R,10S,11S,13S,14S,16S,17S)-9-chloro-4-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88759508
(6S,8S,9S,10R,11S,13S,14S,16S,17R)-6-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-carboxylic acid
CID 22815638
[(6S,8S,9S,10R,11S,13S,14S,16R,17S)-4,6-difluoro-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] pentanoate
CID 70560968
[(6S,8S,9S,10R,11S,13S,14S,16S,17R)-4,6-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 88759712
[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-4-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
CID 70563774
[(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
[(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 88760591

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,11S,13S,14S,16S,17R)-4-fluoro-11-hydroxy-17-methoxycarbothioyl-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,11S,13S,14S,16S,17R)-4-fluoro-11-hydroxy-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate (CID 88766320) is [(8S,9S,10R,11S,13S,14S,16S,17R)-4-fluoro-11-hydroxy-17-methoxycarbothioyl-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,11S,13S,14S,16S,17R)-4-fluoro-11-hydroxy-17-methoxycarbothioyl-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,11S,13S,14S,16S,17R)-4-fluoro-11-hydroxy-17-methoxycarbothioyl-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(=S)OC)[C@@H](C)C[C@H]2[C@@H]3CCC4=C(F)C(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.
What is the InChIKey of [(8S,9S,10R,11S,13S,14S,16S,17R)-4-fluoro-11-hydroxy-17-methoxycarbothioyl-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 WTBHJHAOLMGMJX-BZRJKLRHSA-N. The full InChI is InChI=1S/C25H33FO5S/c1-6-19(29)31-25(22(32)30-5)13(2)11-16-14-7-8-15-21(26)17(27)9-10-23(15,3)20(14)18(28)12-24(16,25)4/h9-10,13-14,16,18,20,28H,6-8,11-12H2,1-5H3/t13-,14-,16-,18-,20+,23-,24-,25-/m0/s1.
What are the key properties of [(8S,9S,10R,11S,13S,14S,16S,17R)-4-fluoro-11-hydroxy-17-methoxycarbothioyl-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,11S,13S,14S,16S,17R)-4-fluoro-11-hydroxy-17-methoxycarbothioyl-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 464.60 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,11S,13S,14S,16S,17R)-4-fluoro-11-hydroxy-17-methoxycarbothioyl-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 88766320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).