[(2R,3R,6R)-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-10,13-dimethyl-3,5,6,8,15-pentakis(oxidanyl)-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methyl-2-oxidanyl-heptyl] (2S)-3,3,3-tris(fluoranyl)-2-methoxy-2-phenyl-propanoate

Systemtic Name: [(2R,3R,6R)-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-10,13-dimethyl-3,5,6,8,15-pentakis(oxidanyl)-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methyl-2-oxidanyl-heptyl] (2S)-3,3,3-tris(fluoranyl)-2-methoxy-2-phenyl-propanoate Openeye Name: [(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-propanoate CAS Name: (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid [(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] ester IUPAC Name: [(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate Traditional Name: (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-propionic acid [(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] ester Formula: C39H59F3O9 MolecularWeight: 728.87557

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CCC(C)C1CC(C2C1(CCC3C2(CC(C4(C3(CCC(C4)O)C)O)O)O)C)O)C(C)(COC(=O)C(C5=CC=CC=C5)(C(F)(F)F)OC)O

Isomeric SMILES

CC[C@H](CC[C@@H](C)[C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)C)O)[C@](C)(COC(=O)[C@@](C5=CC=CC=C5)(C(F)(F)F)OC)O

InChI

InChI=1S/C39H59F3O9/c1-7-24(35(5,47)22-51-32(46)38(50-6,39(40,41)42)25-11-9-8-10-12-25)14-13-23(2)27-19-28(44)31-33(27,3)17-16-29-34(4)18-15-26(43)20-37(34,49)30(45)21-36(29,31)48/h8-12,23-24,26-31,43-45,47-49H,7,13-22H2,1-6H3/t23-,24-,26+,27-,28+,29-,30-,31-,33-,34-,35+,36+,37+,38+/m1/s1