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

Properties Image MNX_ID MNXM170294 reference chebi:128680 formula C28H37FN2O4S global charge 0 mol weight 516.679 InChIKey PXFBSPNBWQCPHK-FYQCMVGJSA-N InChI InChI=1S/C28H37FN2O4S/c1-20-16-31(21(2)19-32)36(33,34)28-14-13-23(22-9-5-4-6-10-22)15-26(28)35-27(20)18-30(3)17-24-11-7-8-12-25(24)29/h7-9,11-15,20-21,27,32H,4-6,10,16-19H2,1-3H3/t20-,21+,27+/m0/s1 SMILES C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2=CC=CC=C2F)OC2=C(C=CC(C3=CCCCC3)=C2)S1(=O)=O MNX internals InChI (mnx) InChI=1/C28H37FN2O4S/c1-20-16-31(21(2)19-32)36(33,34)28-14-13-23(22-9-5-4-6-10-22)15-26(28)35-27(20)18-30(3)17-24-11-7-8-12-25(24)29/h7-9,11-15,20-21,27,32H,4-6,10,16-19H2,1-3H3/t20-,21+,27+/m0/s1 SMILES (mnx) [CH3:1][C@H:20]1[CH2:16][N:31]([C@H:21]([CH3:2])[CH2:19][OH:32])[S:36](=[O:33])(=[O:34])[C:28]2=[C:26]([CH:15]=[C:23]([C:22]3=[CH:9][CH2:5][CH2:4][CH2:6][CH2:10]3)[CH:13]=[CH:14]2)[O:35][C@@H:27]1[CH2:18][N:30]([CH3:3])[CH2:17][C:24]1=[CH:11][CH:7]=[CH:8][CH:12]=[C:25]1[F:29]

Parent-child relations graph

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