(2S)-2-[(4R,5R)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

Properties Image MNX_ID MNXM170985 reference chebi:129646 formula C28H38N2O4S global charge 0 mol weight 498.689 InChIKey AOJFCTBUJGGREB-VHSZZVNMSA-N InChI InChI=1S/C28H38N2O4S/c1-21-17-30(22(2)20-31)35(32,33)28-15-14-25(24-12-8-5-9-13-24)16-26(28)34-27(21)19-29(3)18-23-10-6-4-7-11-23/h4,6-7,10-12,14-16,21-22,27,31H,5,8-9,13,17-20H2,1-3H3/t21-,22+,27+/m1/s1 SMILES C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)C2=C(C=C(C3=CCCCC3)C=C2)O[C@H]1CN(C)CC1=CC=CC=C1 MNX internals InChI (mnx) InChI=1/C28H38N2O4S/c1-21-17-30(22(2)20-31)35(32,33)28-15-14-25(24-12-8-5-9-13-24)16-26(28)34-27(21)19-29(3)18-23-10-6-4-7-11-23/h4,6-7,10-12,14-16,21-22,27,31H,5,8-9,13,17-20H2,1-3H3/t21-,22+,27+/m1/s1 SMILES (mnx) [CH3:1][C@@H:21]1[CH2:17][N:30]([C@@H:22]([CH3:2])[CH2:20][OH:31])[S:35](=[O:32])(=[O:33])[C:28]2=[C:26]([CH:16]=[C:25]([C:24]3=[CH:12][CH2:8][CH2:5][CH2:9][CH2:13]3)[CH:14]=[CH:15]2)[O:34][C@H:27]1[CH2:19][N:29]([CH3:3])[CH2:18][C:23]1=[CH:10][CH:6]=[CH:4][CH:7]=[CH:11]1

Parent-child relations graph

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