Vitas-M small molecule compound
(2E)-3-(1,3-benzodioxol-5-yl)-1-[1-(2-ethoxyphenyl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]prop-2-en-1-one
Catalog ID
STL536956
SMILES CCOc1ccccc1C1N(CCC2(C1CCCC2)O)C(=O)/C=C/c1ccc2c(c1)OCO2
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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 C27H31NO5 MW 449.55 g/mol Purity >90% as per NMR
InChI
InChI=1S/C27H31NO5/c1-2-31-22-9-4-3-7-20(22)26-21-8-5-6-14-27(21,30)15-16-28(26)25(29)13-11-19-10-12-23-24(17-19)33-18-32-23/h3-4,7,9-13,17,21,26,30H,2,5-6,8,14-16,18H2,1H3/b13-11+InChIKey
SEAWKEDAGUOXED-ACCUITESSA-NSynonyms
1025208-66-5(~(E))3(13benzodioxol5yl)1(1(2ethoxyphenyl)4~(a)hydroxy13456788~(a)octahydroisoquinolin2yl)prop2en1one
(2E)3(13benzodioxol5yl)1(1(2ethoxyphenyl)4ahydroxyoctahydroisoquinolin2(1H)yl)prop2en1one
(2E)3(2HBENZO(34D)13DIOXOLAN5YL)1(2(2ETHOXYPHENYL)6HYDROXY3AZABICYCLO(440)DEC3YL)PROP2EN1ONE
(E)3(benzo(d)(13)dioxol5yl)1((1R)1(2ethoxyphenyl)4ahydroxyoctahydroisoquinolin2(1H)yl)prop2en1one
1025208665
6216706
CCOc1ccccc1(C@@H)1N(CCC2(C1CCCC2)O)C(=O)C=Cc1ccc2c(c1)OCO2
InChI=1SC27H31NO5c123122943720(22)26218561427(2130)151628(26)25(29)13111910122324(1719)33183223h34791317212630H2568141618H21H3b1311+
MFCD04142703
ZINC000008788947
ZINC000012877714
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