Vitas-M small molecule compound
(4alpha,19E)-12-hydroxy-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
STL553480
SMILES C/C=C\1/C[N+]2(CC[C@@]34[C@H]2C[C@@H]1C(=C3Nc1c4cccc1O)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 C30H30N3O5 MW 512.59 g/mol Purity >90% as per NMR
InChI
InChI=1S/C30H29N3O5/c1-3-17-13-33(14-24(36)18-7-8-25-22(11-18)32(2)27(37)16-38-25)10-9-30-21-5-4-6-23(35)28(21)31-29(30)20(15-34)19(17)12-26(30)33/h3-8,11,15,19,26H,9-10,12-14,16H2,1-2H3,(H-,31,34,35)/p+1/b17-3-/t19-,26-,30+,33?/m0/s1InChIKey
QSGXMLJTANEGLR-CURHNHFTSA-OSynonyms
(3S3aS5S11bRE)12ethylidene6formyl8hydroxy3(2(4methyl3oxo34dihydro2Hbenzo(b)(14)oxazin6yl)2oxoethyl)233a457hexahydro1H35ethanopyrrolo(23d)carbazol3iumchloride
(4alpha19E)12hydroxy4(2(4methyl3oxo34dihydro2H14benzoxazin6yl)2oxoethyl)216didehydrocur19en4ium17al
CC=C1C(N+)2(CC(C@@)34(C@@H)2C(C@@H)1C(=C3Nc1c4cccc1O)C=O)CC(=O)c1ccc2c(c1)N(C)C(=O)CO2(Cl)
InChI=1SC30H29N3O5c13171333(1424(36)18782522(1118)32(2)27(37)163825)109302154623(35)28(21)3129(30)20(1534)19(17)1226(30)33h3811151926H910121416H212H3(H313435)p+1b173t192630+33?m0s1
ZINC000524729375
ZINC000524729376
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