Vitas-M small molecule compound
(4alpha,19E)-4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-12-hydroxy-2,16-didehydrocur-19-en-4-ium-17-al
Catalog ID
STL553479
SMILES C/C=C\1/C[N+]2(CC[C@@]34[C@H]2C[C@@H]1C(=C3Nc1c4cccc1O)C=O)CC(=O)c1ccc(c(c1)OC)OC
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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 C29H31N2O5 MW 487.58 g/mol Purity >90% as per NMR
InChI
InChI=1S/C29H30N2O5/c1-4-17-14-31(15-23(34)18-8-9-24(35-2)25(12-18)36-3)11-10-29-21-6-5-7-22(33)27(21)30-28(29)20(16-32)19(17)13-26(29)31/h4-9,12,16,19,26H,10-11,13-15H2,1-3H3,(H-,30,32,33)/p+1/b17-4-/t19-,26-,29+,31?/m0/s1InChIKey
OGJVDDKSNFNIPQ-YSTFABEKSA-OSynonyms
(3S3aS5S11bRE)3(2(34dimethoxyphenyl)2oxoethyl)12ethylidene6formyl8hydroxy233a457hexahydro1H35ethanopyrrolo(23d)carbazol3iumbromide
(4alpha19E)4(2(34dimethoxyphenyl)2oxoethyl)12hydroxy216didehydrocur19en4ium17al
CC=C1C(N+)2(CC(C@@)34(C@@H)2C(C@@H)1C(=C3Nc1c4cccc1O)C=O)CC(=O)c1ccc(c(c1)OC)OC(Br)
InChI=1SC29H30N2O5c14171431(1523(34)188924(352)25(1218)363)1110292165722(33)27(21)3028(29)20(1632)19(17)1326(29)31h4912161926H10111315H213H3(H303233)p+1b174t192629+31?m0s1
ZINC000524730587
ZINC000524730588
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