O3-tert-butyl O5-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxidanylidene-5-phenylmethoxy-pentan-2-yl]-7-(phenylcarbonyloxy)-12-[2,2,2-tris(fluoranyl)ethanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,4R,5S)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate

Systemtic Name: O3-tert-butyl O5-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxidanylidene-5-phenylmethoxy-pentan-2-yl]-7-(phenylcarbonyloxy)-12-[2,2,2-tris(fluoranyl)ethanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,4R,5S)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate Openeye Name: O5-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-benzoyloxy-17-[(1R)-4-benzyloxy-1-methyl-4-oxo-butyl]-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] O3-tert-butyl (2S,4R,5S)-2-(4-methoxyphenyl)-4-phenyl-oxazolidine-3,5-dicarboxylate CAS Name: (2S,4R,5S)-2-(4-methoxyphenyl)-4-phenyloxazolidine-3,5-dicarboxylic acid O5-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-benzoyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-phenylmethoxypentan-2-yl]-12-(2,2,2-trifluoro-1-oxoethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester O3-tert-butyl ester IUPAC Name: 5-O-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-benzoyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-phenylmethoxypentan-2-yl]-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-O-tert-butyl (2S,4R,5S)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate Traditional Name: (2S,4R,5S)-2-(4-methoxyphenyl)-4-phenyl-oxazolidine-3,5-dicarboxylic acid O5-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(1R)-4-benzoxy-4-keto-1-methyl-butyl]-7-benzoyloxy-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester O3-tert-butyl ester Formula: C62H72F3NO12 MolecularWeight: 1080.22979

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)OCC1=CC=CC=C1)C2CCC3C2(C(CC4C3C(CC5C4(CCC(C5)OC(=O)C6C(N(C(O6)C7=CC=C(C=C7)OC)C(=O)OC(C)(C)C)C8=CC=CC=C8)C)OC(=O)C9=CC=CC=C9)OC(=O)C(F)(F)F)C

Isomeric SMILES

C[C@H](CCC(=O)OCC1=CC=CC=C1)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)OC(=O)[C@@H]6[C@H](N([C@@H](O6)C7=CC=C(C=C7)OC)C(=O)OC(C)(C)C)C8=CC=CC=C8)C)OC(=O)C9=CC=CC=C9)OC(=O)C(F)(F)F)C

InChI

InChI=1S/C62H72F3NO12/c1-37(23-30-50(67)73-36-38-17-11-8-12-18-38)45-28-29-46-51-47(35-49(61(45,46)6)76-57(70)62(63,64)65)60(5)32-31-44(33-42(60)34-48(51)75-55(68)41-21-15-10-16-22-41)74-56(69)53-52(39-19-13-9-14-20-39)66(58(71)78-59(2,3)4)54(77-53)40-24-26-43(72-7)27-25-40/h8-22,24-27,37,42,44-49,51-54H,23,28-36H2,1-7H3/t37-,42+,44-,45-,46+,47+,48-,49+,51+,52-,53+,54+,60+,61-/m1/s1