4-Nitroestrone

Properties Image MNX_ID MNXM37665 reference chebi:79864 formula C18H21NO4 global charge 0 mol weight 315.369 InChIKey WNYWRAYXFFPPGN-QDTBLXIISA-N InChI InChI=1S/C18H21NO4/c1-18-9-8-11-10-4-6-15(20)17(19(22)23)13(10)3-2-12(11)14(18)5-7-16(18)21/h4,6,11-12,14,20H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1 SMILES C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CCC2=O)C([N+](=O)[O-])=C(O)C=C4 MNX internals InChI (mnx) InChI=1/C18H21NO4/c1-18-9-8-11-10-4-6-15(20)17(19(22)23)13(10)3-2-12(11)14(18)5-7-16(18)21/h4,6,11-12,14,20H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1 SMILES (mnx) [CH3:1][C@:18]12[CH2:9][CH2:8][C@@H:11]3[C:10]4=[CH:4][CH:6]=[C:15]([OH:20])[C:17]([N+:19]([O-:22])=[O:23])=[C:13]4[CH2:3][CH2:2][C@H:12]3[C@@H:14]1[CH2:5][CH2:7][C:16]2=[O:21]

Parent-child relations graph

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