(3R,4S,6R,7R,8S,8aS)-8-[(1,3-benzothiazol-2-ylamino)-oxomethyl]-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]carboxylic acid 2-methoxyethyl ester

Properties Image MNX_ID MNXM172050 reference chebi:94101 formula C48H40N4O9S global charge 0 mol weight 848.934 InChIKey UEOBAWISWUMQRS-ZIOZGJSESA-N InChI InChI=1S/C48H40N4O9S/c1-59-26-27-60-47(58)51-36-24-19-29(12-10-11-25-53)28-34(36)48(45(51)57)38(43(55)50-46-49-35-17-8-9-18-37(35)62-46)40-44(56)61-41(31-15-6-3-7-16-31)39(30-13-4-2-5-14-30)52(40)42(48)32-20-22-33(54)23-21-32/h2-9,13-24,28,38-42,53-54H,11,25-27H2,1H3,(H,49,50,55)/t38-,39-,40-,41+,42+,48-/m0/s1 SMILES COCCOC(=O)N1C(=O)[C@@]2(C3=C1C=CC(C#CCCO)=C3)[C@H](C(=O)NC1=NC3=CC=CC=C3S1)[C@H]1C(=O)O[C@H](C3=CC=CC=C3)[C@H](C3=CC=CC=C3)N1[C@@H]2C1=CC=C(O)C=C1 MNX internals InChI (mnx) InChI=1/C48H40N4O9S/c1-59-26-27-60-47(58)51-36-24-19-29(12-10-11-25-53)28-34(36)48(45(51)57)38(43(55)50-46-49-35-17-8-9-18-37(35)62-46)40-44(56)61-41(31-15-6-3-7-16-31)39(30-13-4-2-5-14-30)52(40)42(48)32-20-22-33(54)23-21-32/h2-9,13-24,28,38-42,53-54H,11,25-27H2,1H3,(H,49,50,55)/t38-,39-,40-,41+,42+,48-/m0/s1 SMILES (mnx) [CH3:1][O:59][CH2:26][CH2:27][O:60][C:47]([N:51]1[C:36]2=[C:34]([CH:28]=[C:29]([C:12]#[C:10][CH2:11][CH2:25][OH:53])[CH:19]=[CH:24]2)[C@@:48]2([C@H:38]([C:43](=[N:50][C:46]3=[N:49][C:35]4=[CH:17][CH:8]=[CH:9][CH:18]=[C:37]4[S:62]3)[OH:55])[C@H:40]3[C:44](=[O:56])[O:61][C@H:41]([C:31]4=[CH:15][CH:6]=[CH:3][CH:7]=[CH:16]4)[C@H:39]([C:30]4=[CH:13][CH:4]=[CH:2][CH:5]=[CH:14]4)[N:52]3[C@@H:42]2[C:32]2=[CH:21][CH:23]=[C:33]([OH:54])[CH:22]=[CH:20]2)[C:45]1=[O:57])=[O:58]

Parent-child relations graph

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