(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-cyclohexenyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-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 MNXM172051 reference chebi:125220 formula C47H45N3O9 global charge 0 mol weight 795.889 InChIKey PVRHXCBEYGWIEF-AEWJWUJOSA-N InChI InChI=1S/C47H45N3O9/c1-56-27-28-58-46(55)49-36-24-23-31(22-21-30-13-5-2-6-14-30)29-35(36)47(45(49)54)38(43(48)52)40-44(53)59-41(33-17-9-4-10-18-33)39(32-15-7-3-8-16-32)50(40)42(47)34-19-11-12-20-37(34)57-26-25-51/h3-4,7-13,15-20,23-24,29,38-42,51H,2,5-6,14,25-28H2,1H3,(H2,48,52)/t38-,39-,40-,41+,42+,47-/m0/s1 SMILES COCCOC(=O)N1C(=O)[C@@]2(C3=C1C=CC(C#CC1=CCCCC1)=C3)[C@H](C(N)=O)[C@H]1C(=O)O[C@H](C3=CC=CC=C3)[C@H](C3=CC=CC=C3)N1[C@@H]2C1=CC=CC=C1OCCO MNX internals InChI (mnx) InChI=1/C47H45N3O9/c1-56-27-28-58-46(55)49-36-24-23-31(22-21-30-13-5-2-6-14-30)29-35(36)47(45(49)54)38(43(48)52)40-44(53)59-41(33-17-9-4-10-18-33)39(32-15-7-3-8-16-32)50(40)42(47)34-19-11-12-20-37(34)57-26-25-51/h3-4,7-13,15-20,23-24,29,38-42,51H,2,5-6,14,25-28H2,1H3,(H2,48,52)/t38-,39-,40-,41+,42+,47-/m0/s1 SMILES (mnx) [CH3:1][O:56][CH2:27][CH2:28][O:58][C:46]([N:49]1[C:36]2=[C:35]([CH:29]=[C:31]([C:22]#[C:21][C:30]3=[CH:13][CH2:5][CH2:2][CH2:6][CH2:14]3)[CH:23]=[CH:24]2)[C@@:47]2([C@H:38]([C:43](=[NH:48])[OH:52])[C@H:40]3[C:44](=[O:53])[O:59][C@H:41]([C:33]4=[CH:17][CH:9]=[CH:4][CH:10]=[CH:18]4)[C@H:39]([C:32]4=[CH:15][CH:7]=[CH:3][CH:8]=[CH:16]4)[N:50]3[C@@H:42]2[C:34]2=[CH:19][CH:11]=[CH:12][CH:20]=[C:37]2[O:57][CH2:26][CH2:25][OH:51])[C:45]1=[O:54])=[O:55]

Parent-child relations graph

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