17beta-(Acetylthio)estra-1,3,5(10)-trien-3-ol acetate

Properties Image MNX_ID MNXM33662 reference chebi:79479 formula C22H28O3S global charge 0 mol weight 372.53 InChIKey RVOGPLZAOZWWPL-AANPDWTMSA-N InChI InChI=1S/C22H28O3S/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h5,7,12,18-21H,4,6,8-11H2,1-3H3/t18-,19-,20+,21+,22+/m1/s1 SMILES CC(=O)OC1=CC2=C(C=C1)[C@H]1CC[C@]3(C)[C@@H](SC(C)=O)CC[C@H]3[C@@H]1CC2 MNX internals InChI (mnx) InChI=1/C22H28O3S/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h5,7,12,18-21H,4,6,8-11H2,1-3H3/t18-,19-,20+,21+,22+/m1/s1 SMILES (mnx) [CH3:1][C:13](=[O:23])[O:25][C:16]1=[CH:5][CH:7]=[C:17]2[C:15](=[CH:12]1)[CH2:4][CH2:6][C@@H:19]1[C@@H:18]2[CH2:10][CH2:11][C@@:22]2([CH3:3])[C@H:20]1[CH2:8][CH2:9][C@@H:21]2[S:26][C:14]([CH3:2])=[O:24]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0