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Vitas-M small molecule compound

tetramethyl 6'-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoyl]-5',5',9'-trimethyl-5',6'-dihydrospiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

Catalog ID
STK053028
SMILES COC(=O)C1=C(C(=O)OC)C2(C3=C(S1)C(C)(C)N(c1c3cc(C)cc1)C(=O)C(N1C(=O)c3c(C1=O)cccc3)Cc1ccccc1)SC(=C(S2)C(=O)OC)C(=O)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 C42H36N2O11S3 MW 840.95 g/mol Purity >90% as per NMR
InChI
InChI=1S/C42H36N2O11S3/c1-21-17-18-26-25(19-21)28-33(56-30(38(49)53-5)29(37(48)52-4)42(28)57-31(39(50)54-6)32(58-42)40(51)55-7)41(2,3)44(26)36(47)27(20-22-13-9-8-10-14-22)43-34(45)23-15-11-12-16-24(23)35(43)46/h8-19,27H,20H2,1-7H3
InChIKey
MWVYLHACKPNPOK-UHFFFAOYSA-N
Synonyms
330830-83-6
330830836
CC1=CC2=C(C=C1)N(C(C3=C2C4(C(=C(S3)C(=O)OC)C(=O)OC)SC(=C(S4)C(=O)OC)C(=O)OC)(C)C)C(=O)C(CC5=CC=CC=C5)N6C(=O)C7=CC=CC=C7C6=O
COC(=O)C1=C(C(=O)OC)C2(C3=C(S1)C(C)(C)N(c1c3cc(C)cc1)C(=O)C(N1C(=O)c3c(C1=O)cccc3)Cc1ccccc1)SC(=C(S2)C(=O)OC)C(=O)OC
InChI=1SC42H36N2O11S3c12117182625(1921)2833(5630(38(49)535)29(37(48)524)42(28)5731(39(50)546)32(5842)40(51)557)41(23)44(26)36(47)27(20221398101422)4334(45)231511121624(23)35(43)46h81927H20H217H3
MFCD01171291
STK053028
tetramethyl6(2(13dioxo13dihydro2Hisoindol2yl)3phenylpropanoyl)559trimethyl56dihydrospiro(13dithiole21thiopyrano(23c)quinoline)2345tetracarboxylate
tetramethyl6(2(13dioxoisoindol2yl)3phenylpropanoyl)559trimethylspiro(13dithiole21thiopyrano(23c)quinoline)2345tetracarboxylate
ZINC000150360284
ZINC000150360286

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Available files

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