1-[[(4R,5S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-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 MNXM341814 reference chebi:95807 formula C30H39N3O7S global charge 0 mol weight 585.723 InChIKey UFPGTWMRZCUHBI-UMTXDNHDSA-N InChI InChI=1S/C30H39N3O7S/c1-21-18-33(22(2)20-34)41(37,38)28-11-10-23(12-15-30(36)13-5-6-14-30)16-26(28)40-27(21)19-32(3)29(35)31-24-8-7-9-25(17-24)39-4/h7-11,16-17,21-22,27,34,36H,5-6,13-14,18-20H2,1-4H3,(H,31,35)/t21-,22+,27-/m1/s1 SMILES COC1=CC=CC(NC(=O)N(C)C[C@H]2OC3=C(C=CC(C#CC4(O)CCCC4)=C3)S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)=C1 MNX internals InChI (mnx) InChI=1/C30H39N3O7S/c1-21-18-33(22(2)20-34)41(37,38)28-11-10-23(12-15-30(36)13-5-6-14-30)16-26(28)40-27(21)19-32(3)29(35)31-24-8-7-9-25(17-24)39-4/h7-11,16-17,21-22,27,34,36H,5-6,13-14,18-20H2,1-4H3,(H,31,35)/t21-,22+,27-/m1/s1 SMILES (mnx) [CH3:1][C@@H:21]1[CH2:18][N:33]([C@@H:22]([CH3:2])[CH2:20][OH:34])[S:41](=[O:37])(=[O:38])[C:28]2=[C:26]([CH:16]=[C:23]([C:12]#[C:15][C:30]3([OH:36])[CH2:13][CH2:5][CH2:6][CH2:14]3)[CH:10]=[CH:11]2)[O:40][C@@H:27]1[CH2:19][N:32]([CH3:3])[C:29](=[N:31][C:24]1=[CH:17][C:25]([O:39][CH3:4])=[CH:9][CH:7]=[CH:8]1)[OH:35]

Parent-child relations graph

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