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

Properties Image MNX_ID MNXM171087 reference chebi:114014 formula C28H40N2O6S global charge 0 mol weight 532.703 InChIKey XVNXZMOLFFKQAU-IZVMNLJQSA-N InChI InChI=1S/C28H40N2O6S/c1-20-16-30(21(2)19-31)37(32,33)28-10-9-23(24-7-5-6-8-25(24)34-4)15-26(28)36-27(20)18-29(3)17-22-11-13-35-14-12-22/h5-10,15,20-22,27,31H,11-14,16-19H2,1-4H3/t20-,21-,27-/m0/s1 SMILES COC1=CC=CC=C1C1=CC2=C(C=C1)S(=O)(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CCOCC1)O2 MNX internals InChI (mnx) InChI=1/C28H40N2O6S/c1-20-16-30(21(2)19-31)37(32,33)28-10-9-23(24-7-5-6-8-25(24)34-4)15-26(28)36-27(20)18-29(3)17-22-11-13-35-14-12-22/h5-10,15,20-22,27,31H,11-14,16-19H2,1-4H3/t20-,21-,27-/m0/s1 SMILES (mnx) [CH3:1][C@H:20]1[CH2:16][N:30]([C@@H:21]([CH3:2])[CH2:19][OH:31])[S:37](=[O:32])(=[O:33])[C:28]2=[C:26]([CH:15]=[C:23]([C:24]3=[CH:7][CH:5]=[CH:6][CH:8]=[C:25]3[O:34][CH3:4])[CH:9]=[CH:10]2)[O:36][C@H:27]1[CH2:18][N:29]([CH3:3])[CH2:17][CH:22]1[CH2:11][CH2:13][O:35][CH2:14][CH2:12]1

Parent-child relations graph

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