Vitas-M small molecule compound
(4alpha,19E)-12-hydroxy-4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,16-didehydrocur-19-en-4-ium-17-al
Catalog ID
STL553490
SMILES C/C=C\1/C[N+]2(CC[C@@]34[C@H]2C[C@@H]1C(=C3Nc1c4cccc1O)C=O)CC(=O)c1ccc(cc1)OC
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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 C28H29N2O4 MW 457.55 g/mol Purity >90% as per NMR
InChI
InChI=1S/C28H28N2O4/c1-3-17-14-30(15-24(33)18-7-9-19(34-2)10-8-18)12-11-28-22-5-4-6-23(32)26(22)29-27(28)21(16-31)20(17)13-25(28)30/h3-10,16,20,25H,11-15H2,1-2H3,(H-,29,31,32)/p+1/b17-3-/t20-,25-,28+,30?/m0/s1InChIKey
OFWAEPMQLHVFGW-POWSCJDFSA-OSynonyms
(3S3aS5S11bRE)12ethylidene6formyl8hydroxy3(2(4methoxyphenyl)2oxoethyl)233a457hexahydro1H35ethanopyrrolo(23d)carbazol3iumbromide
(4alpha19E)12hydroxy4(2(4methoxyphenyl)2oxoethyl)216didehydrocur19en4ium17al
CC=C1C(N+)2(CC(C@@)34(C@@H)2C(C@@H)1C(=C3Nc1c4cccc1O)C=O)CC(=O)c1ccc(cc1)OC(Br)
InChI=1SC28H28N2O4c13171430(1524(33)187919(342)10818)1211282254623(32)26(22)2927(28)21(1631)20(17)1325(28)30h310162025H1115H212H3(H293132)p+1b173t202528+30?m0s1
ZINC000524729319
ZINC000524729320
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