Vitas-M small molecule compound
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethoxycarbonyl)-6-ethyl-4-oxo-8-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]oct-6-yl)methyl]-4H-chromen-7-olate
Catalog ID
STK568269
SMILES CCOC(=O)c1oc2c(C[NH+]3CC4(CC3CC(C4)(C)C)C)c([O-])c(cc2c(=O)c1c1ccc2c(c1)OCCO2)CC
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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 C33H39NO7 MW 561.68 g/mol Purity >90% as per NMR
InChI
InChI=1S/C33H39NO7/c1-6-19-12-22-28(36)26(20-8-9-24-25(13-20)40-11-10-39-24)30(31(37)38-7-2)41-29(22)23(27(19)35)16-34-18-33(5)15-21(34)14-32(3,4)17-33/h8-9,12-13,21,35H,6-7,10-11,14-18H2,1-5H3InChIKey
BZJICKCLYNNFRN-UHFFFAOYSA-NSynonyms
3(23dihydro14benzodioxin6yl)2(ethoxycarbonyl)6ethyl4oxo8((133trimethyl6azoniabicyclo(321)oct6yl)methyl)4Hchromen7olate
CCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)C(=O)OCC)C3=CC4=C(C=C3)OCCO4)C(NH+)5CC6(CC5CC(C6)(C)C)C)(O)
CCOC(=O)c1oc2c(C(NH+)3CC4(CC3CC(C4)(C)C)C)c((O))c(cc2c(=O)c1c1ccc2c(c1)OCCO2)CC
InChI=1SC33H39NO7c1619122228(36)26(20892425(1320)4011103924)30(31(37)3872)4129(22)23(27(19)35)16341833(5)1521(34)1432(34)1733h8912132135H6710111418H215H3
MFCD03668816
ZINC000238882044
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