beta-Estradiol 17-acetate

Properties Image MNX_ID MNXM44091 reference chebi:79735 formula C20H26O3 global charge 0 mol weight 314.425 InChIKey QAHOQNJVHDHYRN-SLHNCBLASA-N InChI InChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1 SMILES CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(C=CC(O)=C4)[C@H]3CC[C@]12C MNX internals InChI (mnx) InChI=1/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1 SMILES (mnx) [CH3:1][C:12](=[O:21])[O:23][C@H:19]1[CH2:8][CH2:7][C@H:18]2[C@@H:17]3[CH2:5][CH2:3][C:13]4=[CH:11][C:14]([OH:22])=[CH:4][CH:6]=[C:15]4[C@H:16]3[CH2:9][CH2:10][C@@:20]21[CH3:2]

Parent-child relations graph

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