Vitas-M small molecule compound
(4alpha,19E)-4-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethyl]-12-hydroxy-2,16-didehydrocur-19-en-4-ium-17-al
Catalog ID
STL553494
SMILES C/C=C\1/C[N+]2(CC[C@@]34[C@H]2C[C@@H]1C(=C3Nc1c4cccc1O)C=O)CC(=O)c1c2ccccc2n(c1C)C
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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 C31H32N3O3 MW 494.61 g/mol Purity >90% as per NMR
InChI
InChI=1S/C31H31N3O3/c1-4-19-15-34(16-26(37)28-18(2)33(3)24-10-6-5-8-20(24)28)13-12-31-23-9-7-11-25(36)29(23)32-30(31)22(17-35)21(19)14-27(31)34/h4-11,17,21,27H,12-16H2,1-3H3,(H-,32,35,36)/p+1/b19-4-/t21-,27-,31+,34?/m0/s1InChIKey
OIQLBNZHACVLGD-FEKQOFOOSA-OSynonyms
(3S3aS5S11bRE)3(2(12dimethyl1Hindol3yl)2oxoethyl)12ethylidene6formyl8hydroxy233a457hexahydro1H35ethanopyrrolo(23d)carbazol3iumchloride
(4alpha19E)4(2(12dimethyl1Hindol3yl)2oxoethyl)12hydroxy216didehydrocur19en4ium17al
CC=C1C(N+)2(CC(C@@)34(C@@H)2C(C@@H)1C(=C3Nc1c4cccc1O)C=O)CC(=O)c1c2ccccc2n(c1C)C(Cl)
InChI=1SC31H31N3O3c14191534(1626(37)2818(2)33(3)241065820(24)28)13123123971125(36)29(23)3230(31)22(1735)21(19)1427(31)34h411172127H1216H213H3(H323536)p+1b194t212731+34?m0s1
ZINC000524730593
ZINC000524730594
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