Vitas-M small molecule compound
(2E)-1-[(1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one
Catalog ID
STL532103
SMILES O=C(N1CC[C@@]2([C@H]([C@@H]1c1ccc3c(c1)OCO3)CCCC2)O)/C=C/c1ccc(cc1)C(C)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 C28H33NO4 MW 447.57 g/mol Purity >90% as per NMR
InChI
InChI=1S/C28H33NO4/c1-19(2)21-9-6-20(7-10-21)8-13-26(30)29-16-15-28(31)14-4-3-5-23(28)27(29)22-11-12-24-25(17-22)33-18-32-24/h6-13,17,19,23,27,31H,3-5,14-16,18H2,1-2H3/b13-8+/t23-,27-,28-/m0/s1InChIKey
AVKOXLQFEXCUQS-SBRUMCDPSA-NSynonyms
956944-93-7(~(E))1((1~(R)4~(a)~(S)8~(a)~(S))1(13benzodioxol5yl)4~(a)hydroxy13456788~(a)octahydroisoquinolin2yl)3(4propan2ylphenyl)prop2en1one
(2E)1((1R4aS8aS)1(13benzodioxol5yl)4ahydroxyoctahydroisoquinolin2(1H)yl)3(4(propan2yl)phenyl)prop2en1one
(E)1((1R)1(benzo(d)(13)dioxol5yl)4ahydroxyoctahydroisoquinolin2(1H)yl)3(4isopropylphenyl)prop2en1one
16399631
956944937
InChI=1SC28H33NO4c119(2)219620(71021)81326(30)29161528(31)1443523(28)27(29)2211122425(1722)33183224h6131719232731H35141618H212H3b138+t232728m0s1
MFCD06764465
O=C(N1CCC2(C((C@@H)1c1ccc3c(c1)OCO3)CCCC2)O)C=Cc1ccc(cc1)C(C)C
ZINC000008917828
ZINC8917828
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