Vitas-M small molecule compound
(4alpha,19E)-4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-12-hydroxy-2,16-didehydrocur-19-en-4-ium-17-al
Catalog ID
STL553502
SMILES C/C=C\1/C[N+]2(CC[C@@]34[C@H]2C[C@@H]1C(=C3Nc1c4cccc1O)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 C30H31N2O5 MW 499.59 g/mol Purity >90% as per NMR
InChI
InChI=1S/C30H30N2O5/c1-2-18-15-32(16-24(35)19-7-8-25-26(13-19)37-12-4-11-36-25)10-9-30-22-5-3-6-23(34)28(22)31-29(30)21(17-33)20(18)14-27(30)32/h2-3,5-8,13,17,20,27H,4,9-12,14-16H2,1H3,(H-,31,33,34)/p+1/b18-2-/t20-,27-,30+,32?/m0/s1InChIKey
MLTMTOKXDNFKBA-YCXVDEQOSA-OSynonyms
(3S3aS5S11bRE)3(2(34dihydro2Hbenzo(b)(14)dioxepin7yl)2oxoethyl)12ethylidene6formyl8hydroxy233a457hexahydro1H35ethanopyrrolo(23d)carbazol3iumbromide
(4alpha19E)4(2(34dihydro2H15benzodioxepin7yl)2oxoethyl)12hydroxy216didehydrocur19en4ium17al
CC=C1C(N+)2(CC(C@@)34(C@@H)2C(C@@H)1C(=C3Nc1c4cccc1O)C=O)CC(=O)c1ccc2c(c1)OCCCO2(Br)
InChI=1SC30H30N2O5c12181532(1624(35)19782526(1319)37124113625)109302253623(34)28(22)3129(30)21(1733)20(18)1427(30)32h235813172027H49121416H21H3(H313334)p+1b182t202730+32?m0s1
ZINC000524730535
ZINC000524730536
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