phenoxymethylpenicillin benzathine

Properties Image MNX_ID MNXM107630 reference chebi:31973 formula C48H56N6O10S2 global charge 0 mol weight 941.142 InChIKey BBTOYUUSUQNIIY-ANPZCEIESA-N InChI InChI=1S/2C16H18N2O5S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12+,14-;/m11./s1 SMILES C1=CC=C(C[NH2+]CC[NH2+]CC2=CC=CC=C2)C=C1.CC1(C)S[C@@H]2[C@H](NC(=O)COC3=CC=CC=C3)C(=O)N2[C@H]1C(=O)[O-].CC1(C)S[C@@H]2[C@H](NC(=O)COC3=CC=CC=C3)C(=O)N2[C@H]1C(=O)[O-] MNX internals InChI (mnx) InChI=1/2C16H18N2O5S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12+,14-;/m11./s1 SMILES (mnx) [CH3:1][C:16]1([CH3:2])[C@H:12]([C:15](=[O:21])[OH:22])[N:18]2[C:13](=[O:20])[C@@H:11]([N:17]=[C:10]([CH2:8][O:23][C:9]3=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]3)[OH:19])[C@H:14]2[S:24]1.[CH3:25][C:40]1([CH3:26])[C@H:36]([C:39](=[O:45])[OH:46])[N:42]2[C:37](=[O:44])[C@@H:35]([N:41]=[C:34]([CH2:32][O:47][C:33]3=[CH:30][CH:28]=[CH:27][CH:29]=[CH:31]3)[OH:43])[C@H:38]2[S:48]1.[CH:49]1=[CH:51][CH:55]=[C:63]([CH2:61][NH:65][CH2:59][CH2:60][NH:66][CH2:62][C:64]2=[CH:57][CH:53]=[CH:50][CH:54]=[CH:58]2)[CH:56]=[CH:52]1

Parent-child relations graph

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