Vitas-M small molecule compound

methyl 9-methylaspidofractinin-9-ium-3-carboxylate

Catalog ID
STK025244
SMILES COC(=O)C1CC23CCC[N+]4([C@@H]3C3(C1(CC2)Nc1c3cccc1)CC4)C

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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.

We do not supply quantities above 5 g.

Structure and other identifiers

2D representation rendered from the SMILES, with core physicochemical data.
Formula C22H29N2O2 MW 353.48 g/mol Purity >90% as per NMR
InChI
InChI=1S/C22H29N2O2/c1-24-12-5-8-20-9-10-22(16(14-20)18(25)26-2)21(11-13-24,19(20)24)15-6-3-4-7-17(15)23-22/h3-4,6-7,16,19,23H,5,8-14H2,1-2H3/q+1/t16?,19-,20?,21?,22?,24?/m0/s1
InChIKey
MQASNJGBUISRNK-ZYPZVVPLSA-N
Synonyms

(3aR3a1R5S5aR10bR)5(methoxycarbonyl)13methyl1233a1456111213decahydro3a5aethanoindolizino(81cd)carbazol13iumchloride
C(N+)12CCCC34C1C5(CC2)C6=CC=CC=C6NC5(CC3)C(C4)C(=O)OC
COC(=O)C1C(C@@)23CCC(N+)4((C@H)3(C@@)3((C@)1(CC2)Nc1c3cccc1)CC4)C(Cl)
COC(=O)C1CC23CCC(N+)4((C@@H)3C3(C1(CC2)Nc1c3cccc1)CC4)C
InChI=1SC22H29N2O2c12412582091022(16(1420)18(25)262)21(11132419(20)24)15634717(15)2322h3467161923H5814H212H3q+1t16?1920?21?22?24?m0s1
METHYL9METHYLASPIDOFRACTININ9IUM3CARBOXYLATE
MFCD01546548
STK025244
ZINC000239159695
ZINC000239159698

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Available files

Download the SDF, MOL, 3D structure and SDS documents from Vitas-M.