(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-bis(fluoranyl)-10,13,16-trimethyl-17-(2-methylpropanoyloxy)-11-oxidanyl-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

Systemtic Name: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-bis(fluoranyl)-10,13,16-trimethyl-17-(2-methylpropanoyloxy)-11-oxidanyl-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid Openeye Name: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-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 CAS Name: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methyl-1-oxopropoxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid IUPAC Name: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-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 Traditional Name: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-17-isobutyryloxy-3-keto-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid Formula: C25H32F2O5S MolecularWeight: 482.580386

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)S)OC(=O)C(C)C)C)O)F)C)F

Isomeric SMILES

C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)S)OC(=O)C(C)C)C)O)F)C)F

InChI

InChI=1S/C25H32F2O5S/c1-12(2)20(30)32-25(21(31)33)13(3)8-15-16-10-18(26)17-9-14(28)6-7-22(17,4)24(16,27)19(29)11-23(15,25)5/h6-7,9,12-13,15-16,18-19,29H,8,10-11H2,1-5H3,(H,31,33)/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1