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Vitas-M small molecule compound

tetramethyl 6'-[(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetyl]-9'-methoxy-5',5'-dimethyl-5',6'-dihydrospiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

Catalog ID
STK508574
SMILES COC(=O)C1=C(C(=O)OC)C2(C3=C(S1)C(C)(C)N(c1c3cc(OC)cc1)C(=O)Cn1c(=O)c3cccc4c3c(c1=O)ccc4)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 C39H32N2O12S3 MW 816.89 g/mol Purity >90% as per NMR
InChI
InChI=1S/C39H32N2O12S3/c1-38(2)31-26(39(27(34(45)50-4)28(54-31)35(46)51-5)55-29(36(47)52-6)30(56-39)37(48)53-7)22-16-19(49-3)14-15-23(22)41(38)24(42)17-40-32(43)20-12-8-10-18-11-9-13-21(25(18)20)33(40)44/h8-16H,17H2,1-7H3
InChIKey
PGHVVQWLYXMQQI-UHFFFAOYSA-N
Synonyms

CC1(C2=C(C3=C(N1C(=O)CN4C(=O)C5=CC=CC6=C5C(=CC=C6)C4=O)C=CC(=C3)OC)C7(C(=C(S2)C(=O)OC)C(=O)OC)SC(=C(S7)C(=O)OC)C(=O)OC)C
InChI=1SC39H32N2O12S3c138(2)3126(39(27(34(45)504)28(5431)35(46)515)5529(36(47)526)30(5639)37(48)537)221619(493)141523(22)41(38)24(42)174032(43)2012810181191321(25(18)20)33(40)44h816H17H217H3
MFCD01137994
tetramethyl6((13dioxo1Hbenzo(de)isoquinolin2(3H)yl)acetyl)9methoxy55dimethyl56dihydrospiro(13dithiole21thiopyrano(23c)quinoline)2345tetracarboxylate
tetramethyl6(2(13dioxo1Hbenzo(de)isoquinolin2(3H)yl)acetyl)9methoxy55dimethyl56dihydrospiro((13)dithiole21thiopyrano(23c)quinoline)2345tetracarboxylate
tetramethyl6(2(13dioxobenzo(de)isoquinolin2yl)acetyl)9methoxy55dimethylspiro(13dithiole21thiopyrano(23c)quinoline)2345tetracarboxylate
ZINC000097999440
ZINC97999440

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Available files

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