Vitas-M small molecule compound
(4alpha,19E)-4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-2,16-didehydrocur-19-en-4-ium-17-al
Catalog ID
STL553523
SMILES C/C=C\1/C[N+]2(CC[C@@]34[C@H]2C[C@@H]1C(=C3Nc1c4cccc1)C=O)CC(=O)c1ccc2c(c1)OCCCO2
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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 C30H31N2O4 MW 483.59 g/mol Purity >90% as per NMR
InChI
InChI=1S/C30H30N2O4/c1-2-19-16-32(17-25(34)20-8-9-26-27(14-20)36-13-5-12-35-26)11-10-30-23-6-3-4-7-24(23)31-29(30)22(18-33)21(19)15-28(30)32/h2-4,6-9,14,18,21,28H,5,10-13,15-17H2,1H3/p+1/b19-2-/t21-,28-,30+,32?/m0/s1InChIKey
JAGOZOHOYMUONR-JWWJOCCJSA-OSynonyms
(3S3aS5S11bRE)3(2(34dihydro2Hbenzo(b)(14)dioxepin7yl)2oxoethyl)12ethylidene6formyl233a457hexahydro1H35ethanopyrrolo(23d)carbazol3iumbromide
(4alpha19E)4(2(34dihydro2H15benzodioxepin7yl)2oxoethyl)216didehydrocur19en4ium17al
CC=C1C(N+)2(CC(C@@)34(C@@H)2C(C@@H)1C(=C3Nc1c4cccc1)C=O)CC(=O)c1ccc2c(c1)OCCCO2(Br)
InChI=1SC30H30N2O4c12191632(1725(34)20892627(1420)36135123526)11103023634724(23)3129(30)22(1833)21(19)1528(30)32h246914182128H510131517H21H3p+1b192t212830+32?m0s1
ZINC000524729773
ZINC000524729774
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