(6S,9R,10S,11S,13S,16R,17R)-6,9-bis(fluoranyl)-10,13,16-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid; 1H-imidazol-3-ium

Systemtic Name: (6S,9R,10S,11S,13S,16R,17R)-6,9-bis(fluoranyl)-10,13,16-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid; 1H-imidazol-3-ium Openeye Name: (6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid; 1H-imidazol-3-ium CAS Name: (6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid; 1H-imidazol-3-ium IUPAC Name: (6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid; 1H-imidazol-3-ium Traditional Name: (6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11,17-dihydroxy-3-keto-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid; 1H-imidazol-3-ium Formula: C33H46F2N8O4S+4 MolecularWeight: 688.831346

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)S)O)C)O)F)C)F.C1=C[NH+]=CN1.C1=C[NH+]=CN1.C1=C[NH+]=CN1.C1=C[NH+]=CN1

Isomeric SMILES

C[C@@H]1CC2C3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)S)O)C)O)F)C)F.C1=C[NH+]=CN1.C1=C[NH+]=CN1.C1=C[NH+]=CN1.C1=C[NH+]=CN1

InChI

InChI=1S/C21H26F2O4S.4C3H4N2/c1-10-6-12-13-8-15(22)14-7-11(24)4-5-18(14,2)20(13,23)16(25)9-19(12,3)21(10,27)17(26)28;4*1-2-5-3-4-1/h4-5,7,10,12-13,15-16,25,27H,6,8-9H2,1-3H3,(H,26,28);4*1-3H,(H,4,5)/p+4/t10-,12?,13?,15+,16+,18+,19+,20+,21+;;;;/m1..../s1