Vitas-M small molecule compound
(4alpha,19E)-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-12-hydroxy-2,16-didehydrocur-19-en-4-ium-17-al
Catalog ID
STL553517
SMILES C/C=C\1/C[N+]2(CC[C@@]34[C@H]2C[C@@H]1C(=C3Nc1c4cccc1O)C=O)CC(=O)c1ccc2c(c1)OCCO2
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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 C29H29N2O5 MW 485.56 g/mol Purity >90% as per NMR
InChI
InChI=1S/C29H28N2O5/c1-2-17-14-31(15-23(34)18-6-7-24-25(12-18)36-11-10-35-24)9-8-29-21-4-3-5-22(33)27(21)30-28(29)20(16-32)19(17)13-26(29)31/h2-7,12,16,19,26H,8-11,13-15H2,1H3,(H-,30,32,33)/p+1/b17-2-/t19-,26-,29+,31?/m0/s1InChIKey
WHPTULZRAQNUMM-AYRRGTNASA-OSynonyms
(3S3aS5S11bRE)3(2(23dihydrobenzo(b)(14)dioxin6yl)2oxoethyl)12ethylidene6formyl8hydroxy233a457hexahydro1H35ethanopyrrolo(23d)carbazol3iumchloride
(4alpha19E)4(2(23dihydro14benzodioxin6yl)2oxoethyl)12hydroxy216didehydrocur19en4ium17al
CC=C1C(N+)2(CC(C@@)34(C@@H)2C(C@@H)1C(=C3Nc1c4cccc1O)C=O)CC(=O)c1ccc2c(c1)OCCO2(Cl)
InChI=1SC29H28N2O5c12171431(1523(34)18672425(1218)3611103524)98292143522(33)27(21)3028(29)20(1632)19(17)1326(29)31h2712161926H8111315H21H3(H303233)p+1b172t192629+31?m0s1
ZINC000524730760
ZINC000524730761
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