Vitas-M small molecule compound
(4alpha,19E)-4-[2-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]-2,16-didehydrocur-19-en-4-ium-17-al
Catalog ID
STL553524
SMILES C/C=C\1/C[N+]2(CC[C@@]34[C@H]2C[C@@H]1C(=C3Nc1c4cccc1)C=O)CC(=O)c1ccc2c(c1)N(C)C(=O)CO2
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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 C30H30N3O4 MW 496.59 g/mol Purity >90% as per NMR
InChI
InChI=1S/C30H29N3O4/c1-3-18-14-33(15-25(35)19-8-9-26-24(12-19)32(2)28(36)17-37-26)11-10-30-22-6-4-5-7-23(22)31-29(30)21(16-34)20(18)13-27(30)33/h3-9,12,16,20,27H,10-11,13-15,17H2,1-2H3/p+1/b18-3-/t20-,27-,30+,33?/m0/s1InChIKey
SZLKSWITONCZAA-QELXFETFSA-OSynonyms
(3S3aS5S11bRE)12ethylidene6formyl3(2(4methyl3oxo34dihydro2Hbenzo(b)(14)oxazin6yl)2oxoethyl)233a457hexahydro1H35ethanopyrrolo(23d)carbazol3iumchloride
(4alpha19E)4(2(4methyl3oxo34dihydro2H14benzoxazin6yl)2oxoethyl)216didehydrocur19en4ium17al
CC=C1C(N+)2(CC(C@@)34(C@@H)2C(C@@H)1C(=C3Nc1c4cccc1)C=O)CC(=O)c1ccc2c(c1)N(C)C(=O)CO2(Cl)
InChI=1SC30H29N3O4c13181433(1525(35)19892624(1219)32(2)28(36)173726)11103022645723(22)3129(30)21(1634)20(18)1327(30)33h3912162027H1011131517H212H3p+1b183t202730+33?m0s1
ZINC000524730703
ZINC000524730704
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