Vitas-M small molecule compound
(4alpha,19E)-12-hydroxy-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
STL553483
SMILES C/C=C\1/C[N+]2(CC[C@@]34[C@H]2C[C@@H]1C(=C3Nc1c4cccc1O)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 C29H28N3O5 MW 498.56 g/mol Purity >90% as per NMR
InChI
InChI=1S/C29H27N3O5/c1-2-16-12-32(13-23(35)17-6-7-24-21(10-17)30-26(36)15-37-24)9-8-29-20-4-3-5-22(34)27(20)31-28(29)19(14-33)18(16)11-25(29)32/h2-7,10,14,18,25H,8-9,11-13,15H2,1H3,(H2-,30,31,33,34,36)/p+1/b16-2-/t18-,25-,29+,32?/m0/s1InChIKey
QTQGFSMAFAFYLT-SAPMZGQHSA-OSynonyms
(3S3aS5S11bRE)12ethylidene6formyl8hydroxy3(2oxo2(3oxo34dihydro2Hbenzo(b)(14)oxazin6yl)ethyl)233a457hexahydro1H35ethanopyrrolo(23d)carbazol3iumchloride
(4alpha19E)12hydroxy4(2oxo2(3oxo34dihydro2H14benzoxazin6yl)ethyl)216didehydrocur19en4ium17al
CC=C1C(N+)2(CC(C@@)34(C@@H)2C(C@@H)1C(=C3Nc1c4cccc1O)C=O)CC(=O)c1ccc2c(c1)NC(=O)CO2(Cl)
InChI=1SC29H27N3O5c12161232(1323(35)17672421(1017)3026(36)153724)98292043522(34)27(20)3128(29)19(1433)18(16)1125(29)32h2710141825H89111315H21H3(H23031333436)p+1b162t182529+32?m0s1
ZINC000524729377
ZINC000524729378
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