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

C27H29F3O8S — CID 90021787

IUPAC[(10S,11S,13S,16R,17R)-9-fluoro-16-(fluoromethyl)-17-(fluoromethylsulfonylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
SMILESC[C@]12C=CC(=O)C=C1CCC1C3C[C@@H](CF)[C@](OC(=O)c4ccco4)(C(=O)S(=O)(=O)CF)[C@@]3(C)C[C@H](O)C12F
InChIInChI=1S/C27H29F3O8S/c1-24-8-7-17(31)10-15(24)5-6-18-19-11-16(13-28)27(23(34)39(35,36)14-29,38-22(33)20-4-3-9-37-20)25(19,2)12-21(32)26(18,24)30/h3-4,7-10,16,18-19,21,32H,5-6,11-14H2,1-2H3/t16-,18?,19?,21-,24-,25-,26?,27-/m0/s1
InChIKeyWVJVREFCSOGMIE-FKSXCBAESA-N
MW570.58 g/mol
LogP3.61
Rot. Bonds5

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

[(10S,11S,13S,16R,17R)-9-fluoro-16-(fluoromethyl)-17-(fluoromethylsulfonylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate (PubChem CID 90021787) has the molecular formula C27H29F3O8S and a molecular weight of 570.58 g/mol. Its IUPAC name is [(10S,11S,13S,16R,17R)-9-fluoro-16-(fluoromethyl)-17-(fluoromethylsulfonylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(10S,11S,13S,16R,17R)-9-fluoro-16-(fluoromethyl)-17-(fluoromethylsulfonylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
PubChem CID90021787
Molecular FormulaC27H29F3O8S
Molecular Weight570.58 g/mol
Exact Mass570.15
IUPAC Name[(10S,11S,13S,16R,17R)-9-fluoro-16-(fluoromethyl)-17-(fluoromethylsulfonylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
SMILESC[C@]12C=CC(=O)C=C1CCC1C3C[C@@H](CF)[C@](OC(=O)c4ccco4)(C(=O)S(=O)(=O)CF)[C@@]3(C)C[C@H](O)C12F
InChIInChI=1S/C27H29F3O8S/c1-24-8-7-17(31)10-15(24)5-6-18-19-11-16(13-28)27(23(34)39(35,36)14-29,38-22(33)20-4-3-9-37-20)25(19,2)12-21(32)26(18,24)30/h3-4,7-10,16,18-19,21,32H,5-6,11-14H2,1-2H3/t16-,18?,19?,21-,24-,25-,26?,27-/m0/s1
InChIKeyWVJVREFCSOGMIE-FKSXCBAESA-N
XLogP3.61
TPSA127.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.58
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(10S,11S,13S,16R,17R)-9-fluoro-16-(fluoromethyl)-17-(fluoromethylsulfonylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate 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,9R,10S,13S,14S,17R)-9-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] furan-2-carboxylate
CID 88749673
[(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] furan-2-carboxylate
CID 88711893
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 86292012
[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 22827688
[(8S,9S,10S,11R,13S,14S,16R,17S)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 51397103
(6R,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(furan-2-carbonyloxy)-6,11-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 91864512
(8S,9R,10S,13S,14S)-9-fluoro-16-(furan-2-carbonyloxymethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 90983886
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 5282492
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-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] acetate
CID 88801643
(10S,13S)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 90766406
[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-16-iodo-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 89366829
[(8S,9R,10S,13S,14S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 70615574

Frequently Asked Questions

What is the IUPAC name of [(10S,11S,13S,16R,17R)-9-fluoro-16-(fluoromethyl)-17-(fluoromethylsulfonylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate?
The IUPAC name of [(10S,11S,13S,16R,17R)-9-fluoro-16-(fluoromethyl)-17-(fluoromethylsulfonylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate (CID 90021787) is [(10S,11S,13S,16R,17R)-9-fluoro-16-(fluoromethyl)-17-(fluoromethylsulfonylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate.
What is the SMILES notation for [(10S,11S,13S,16R,17R)-9-fluoro-16-(fluoromethyl)-17-(fluoromethylsulfonylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate?
The canonical SMILES for [(10S,11S,13S,16R,17R)-9-fluoro-16-(fluoromethyl)-17-(fluoromethylsulfonylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate is C[C@]12C=CC(=O)C=C1CCC1C3C[C@@H](CF)[C@](OC(=O)c4ccco4)(C(=O)S(=O)(=O)CF)[C@@]3(C)C[C@H](O)C12F.
What is the InChIKey of [(10S,11S,13S,16R,17R)-9-fluoro-16-(fluoromethyl)-17-(fluoromethylsulfonylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate?
The InChIKey is WVJVREFCSOGMIE-FKSXCBAESA-N. The full InChI is InChI=1S/C27H29F3O8S/c1-24-8-7-17(31)10-15(24)5-6-18-19-11-16(13-28)27(23(34)39(35,36)14-29,38-22(33)20-4-3-9-37-20)25(19,2)12-21(32)26(18,24)30/h3-4,7-10,16,18-19,21,32H,5-6,11-14H2,1-2H3/t16-,18?,19?,21-,24-,25-,26?,27-/m0/s1.
What are the key properties of [(10S,11S,13S,16R,17R)-9-fluoro-16-(fluoromethyl)-17-(fluoromethylsulfonylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate?
[(10S,11S,13S,16R,17R)-9-fluoro-16-(fluoromethyl)-17-(fluoromethylsulfonylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate has a molecular weight of 570.58 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S,11S,13S,16R,17R)-9-fluoro-16-(fluoromethyl)-17-(fluoromethylsulfonylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate is sourced from PubChem (CID 90021787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).