| PDB CCD ID: | R3U |
| Number of entries in BioLiP: | 4 |
| Chemical formula: | C33 H47 F4 N O6 S |
| InChI: | InChI=1S/C33H47F4NO6S/c1-5-21-28-29(34)25(39)15-17-32(28,4)24-14-16-31(3)22(11-12-23(31)27(24)30(21)41)18(2)6-13-26(40)38-45(42,43)20-9-7-19(8-10-20)44-33(35,36)37/h7-10,18,21-25,27-30,39,41H,5-6,11-17H2,1-4H3,(H,38,40)/t18-,21-,22-,23-,24+,25-,27+,28-,29+,30-,31-,32-/m1/s1 |
| InChIKey: | ZGYUTSLXPGLWLX-KRYZBPAKSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | CC[C@H]1[C@@H](O)[C@H]2[C@H]3CC[C@H]([C@H](C)CCC(=O)N[S](=O)(=O)c4ccc(OC(F)(F)F)cc4)[C@@]3(C)CC[C@@H]2[C@@]5(C)CC[C@@H](O)[C@H](F)[C@@H]15 | | OpenEye OEToolkits 3.1.0.0 | CC[C@@H]1[C@@H]2[C@H]([C@@H](CC[C@@]2([C@H]3CC[C@]4([C@@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)NS(=O)(=O)c5ccc(cc5)OC(F)(F)F)C)C)O)F | | CACTVS 3.385 | CC[CH]1[CH](O)[CH]2[CH]3CC[CH]([CH](C)CCC(=O)N[S](=O)(=O)c4ccc(OC(F)(F)F)cc4)[C]3(C)CC[CH]2[C]5(C)CC[CH](O)[CH](F)[CH]15 | | OpenEye OEToolkits 3.1.0.0 | CCC1C2C(C(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)NS(=O)(=O)c5ccc(cc5)OC(F)(F)F)C)C)O)F |
|
| Name: | (4~{R})-4-[(3~{R},4~{R},5~{S},6~{R},7~{R},8~{S},9~{S},10~{R},13~{R},14~{R},17~{R})-6-ethyl-4-fluoranyl-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-~{N}-[4-(trifluoromethyloxy)phenyl]sulfonyl-pentanamide |
