3-Methoxy-16-octylestra-1,3,5(10)-triene-16beta,17beta-diol

Properties Image MNX_ID MNXM36586 reference chebi:79517 formula C27H42O3 global charge 0 mol weight 414.63 InChIKey OPESDBSJPSZDIT-PJZCFIFPSA-N InChI InChI=1S/C27H42O3/c1-4-5-6-7-8-9-15-27(29)18-24-23-12-10-19-17-20(30-3)11-13-21(19)22(23)14-16-26(24,2)25(27)28/h11,13,17,22-25,28-29H,4-10,12,14-16,18H2,1-3H3/t22-,23-,24+,25-,26+,27+/m1/s1 SMILES CCCCCCCC[C@]1(O)C[C@H]2[C@@H]3CCC4=C(C=CC(OC)=C4)[C@H]3CC[C@]2(C)[C@H]1O MNX internals InChI (mnx) InChI=1/C27H42O3/c1-4-5-6-7-8-9-15-27(29)18-24-23-12-10-19-17-20(30-3)11-13-21(19)22(23)14-16-26(24,2)25(27)28/h11,13,17,22-25,28-29H,4-10,12,14-16,18H2,1-3H3/t22-,23-,24+,25-,26+,27+/m1/s1 SMILES (mnx) [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:15][C@:27]1([OH:29])[CH2:18][C@H:24]2[C@@H:23]3[CH2:12][CH2:10][C:19]4=[CH:17][C:20]([O:30][CH3:3])=[CH:11][CH:13]=[C:21]4[C@H:22]3[CH2:14][CH2:16][C@:26]2([CH3:2])[C@H:25]1[OH:28]

Parent-child relations graph

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