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

Properties Image MNX_ID MNXM341791 reference chebi:131297 formula C30H37N3O7S global charge 0 mol weight 583.707 InChIKey ZMKYSZODYJXXSG-UMQWNRPGSA-N InChI InChI=1S/C30H37N3O7S/c1-20-17-33(21(2)19-34)41(36,37)29-14-13-22(25-11-6-7-12-26(25)39-5)15-27(29)40-28(20)18-32(3)30(35)31-23-9-8-10-24(16-23)38-4/h6-16,20-21,28,34H,17-19H2,1-5H3,(H,31,35)/t20-,21-,28-/m1/s1 SMILES COC1=CC=CC(NC(=O)N(C)C[C@H]2OC3=C(C=CC(C4=CC=CC=C4OC)=C3)S(=O)(=O)N([C@H](C)CO)C[C@H]2C)=C1 MNX internals InChI (mnx) InChI=1/C30H37N3O7S/c1-20-17-33(21(2)19-34)41(36,37)29-14-13-22(25-11-6-7-12-26(25)39-5)15-27(29)40-28(20)18-32(3)30(35)31-23-9-8-10-24(16-23)38-4/h6-16,20-21,28,34H,17-19H2,1-5H3,(H,31,35)/t20-,21-,28-/m1/s1 SMILES (mnx) [CH3:1][C@@H:20]1[CH2:17][N:33]([C@H:21]([CH3:2])[CH2:19][OH:34])[S:41](=[O:36])(=[O:37])[C:29]2=[C:27]([CH:15]=[C:22]([C:25]3=[CH:11][CH:6]=[CH:7][CH:12]=[C:26]3[O:39][CH3:5])[CH:13]=[CH:14]2)[O:40][C@@H:28]1[CH2:18][N:32]([CH3:3])[C:30](=[N:31][C:23]1=[CH:16][C:24]([O:38][CH3:4])=[CH:10][CH:8]=[CH:9]1)[OH:35]

Parent-child relations graph

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