Vitas-M small molecule compound
(4alpha,19E)-4-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethyl]-2,16-didehydrocur-19-en-4-ium-17-al
Catalog ID
STL553492
SMILES C/C=C\1/C[N+]2(CC[C@@]34[C@H]2C[C@@H]1C(=C3Nc1c4cccc1)C=O)CC(=O)c1c2ccccc2n(c1C)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 C31H32N3O2 MW 478.61 g/mol Purity >90% as per NMR
InChI
InChI=1S/C31H31N3O2/c1-4-20-16-34(17-27(36)29-19(2)33(3)26-12-8-5-9-21(26)29)14-13-31-24-10-6-7-11-25(24)32-30(31)23(18-35)22(20)15-28(31)34/h4-12,18,22,28H,13-17H2,1-3H3/p+1/b20-4-/t22-,28-,31+,34?/m0/s1InChIKey
BQIIVVMMTDJRBU-YTKRONGGSA-OSynonyms
(3S3aS5S11bRE)3(2(12dimethyl1Hindol3yl)2oxoethyl)12ethylidene6formyl233a457hexahydro1H35ethanopyrrolo(23d)carbazol3iumchloride
(4alpha19E)4(2(12dimethyl1Hindol3yl)2oxoethyl)216didehydrocur19en4ium17al
CC=C1C(N+)2(CC(C@@)34(C@@H)2C(C@@H)1C(=C3Nc1c4cccc1)C=O)CC(=O)c1c2ccccc2n(c1C)C(Cl)
InChI=1SC31H31N3O2c14201634(1727(36)2919(2)33(3)261285921(26)29)1413312410671125(24)3230(31)23(1835)22(20)1528(31)34h412182228H1317H213H3p+1b204t222831+34?m0s1
ZINC000524730263
ZINC000524730264
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