Vitas-M small molecule compound
(4alpha,19E)-4-[2-oxo-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-2,16-didehydrocur-19-en-4-ium-17-al
Catalog ID
STL553504
SMILES C/C=C\1/C[N+]2(CC[C@@]34[C@H]2C[C@@H]1C(=C3Nc1c4cccc1)C=O)CC(=O)c1ccc2c(c1)NC(=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 C29H28N3O4 MW 482.56 g/mol Purity >90% as per NMR
InChI
InChI=1S/C29H27N3O4/c1-2-17-13-32(14-24(34)18-7-8-25-23(11-18)30-27(35)16-36-25)10-9-29-21-5-3-4-6-22(21)31-28(29)20(15-33)19(17)12-26(29)32/h2-8,11,15,19,26H,9-10,12-14,16H2,1H3,(H-,30,31,33,35)/p+1/b17-2-/t19-,26-,29+,32?/m0/s1InChIKey
YKZHZDIJCYRPJP-PZYAGFOMSA-OSynonyms
(3S3aS5S11bRE)12ethylidene6formyl3(2oxo2(3oxo34dihydro2Hbenzo(b)(14)oxazin6yl)ethyl)233a457hexahydro1H35ethanopyrrolo(23d)carbazol3iumchloride
(4alpha19E)4(2oxo2(3oxo34dihydro2H14benzoxazin6yl)ethyl)216didehydrocur19en4ium17al
CC=C1C(N+)2(CC(C@@)34(C@@H)2C(C@@H)1C(=C3Nc1c4cccc1)C=O)CC(=O)c1ccc2c(c1)NC(=O)CO2(Cl)
InChI=1SC29H27N3O4c12171332(1424(34)18782523(1118)3027(35)163625)1092921534622(21)3128(29)20(1533)19(17)1226(29)32h2811151926H910121416H21H3(H30313335)p+1b172t192629+32?m0s1
ZINC000524729559
ZINC000524729560
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