basic_info |
|
| Product_Name: | NEOSURUGATOXIN |
| CAS: | 80680-43-9 |
| EnglishSynonyms: | NEOSURUGATOXIN |
| pro_mdlNumber: | MFCD05662283 |
| pro_acceptors: | 20 |
| pro_donors: | 12 |
| pro_smile: | C[C@]1(C2=Nc3c([nH]c(=O)[nH]c3=O)NC[C@H]2[C@@H]([C@@]14c5ccc(cc5NC4=O)Br)C(=O)O[C@@H]6[C@H]([C@H]([C@H]([C@@H]([C@H]6O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)O |
| InChi: | InChI=1S/C30H34BrN5O15/c1-29(48)22-8(5-32-23-13(34-22)24(44)36-28(47)35-23)12(30(29)9-3-2-7(31)4-10(9)33-27(30)46)25(45)50-20-17(41)15(39)16(40)18(42)21(20)51-26-19(43)14(38)11(37)6-49-26/h2-4,8,11-12,14-21,26,37-43,48H,5-6H2,1H3,(H,33,46)(H3,32,35,36,44,47)/t8-,11+,12+,14-,15-,16+,17-,18-,19+,20+,21+,26-,29+,30+/m0/s1 |
| InChiKey: | InChIKey=BQGIDCZWFREXJV-FERWQKPKSA-N |
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