Vitas-M small molecule compound

2-[(2R,6'R)-7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxo-6',7'-dihydro-3H,4'H-2,5'-spirobi[[1]benzofuran]-3'-yl]-N-{(2S)-4-(methylsulfanyl)-1-oxo-1-[(1S,5R)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]but

Catalog ID
STL561759
SMILES CSCC[C@@H](C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC(=O)Cc1c(oc2c1C(=O)[C@]1([C@@H](C2)C)Oc2c(C1=O)c(OC)cc(c2Cl)OC)c1ccc(cc1)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 C43H44ClN3O10S MW 830.36 g/mol Purity >90% as per NMR
InChI
InChI=1S/C43H44ClN3O10S/c1-22-15-31-35(40(50)43(22)41(51)36-30(54-3)18-32(55-4)37(44)39(36)57-43)27(38(56-31)24-9-11-26(53-2)12-10-24)17-33(48)45-28(13-14-58-5)42(52)46-19-23-16-25(21-46)29-7-6-8-34(49)47(29)20-23/h6-12,18,22-23,25,28H,13-17,19-21H2,1-5H3
InChIKey
SSQFLSLHNAAKAQ-DWCOFNIDSA-N
Synonyms

145705115
2((2R6R)7chloro46dimethoxy2(4methoxyphenyl)6methyl34dioxo67dihydro3H4H25spirobi((1)benzofuran)3yl)N((2S)4(methylsulfanyl)1oxo1((1S5R)8oxo1568tetrahydro2H15methanopyrido(12a)(15)diazocin3(4H)yl)but
2((2S6R)7chloro46dimethoxy2(4methoxyphenyl)6methyl34dioxospiro(1benzofuran2567dihydro1benzofuran)3yl)N((2S)4methylsulfanyl1oxo1((1S9R)6oxo711diazatricyclo(731027)trideca24dien11yl)butan2yl)acetamide
CSCC(C@@H)(C(=O)N1C(C@H)2C(C@@H)(C1)c1n(C2)c(=O)ccc1)NC(=O)Cc1c(oc2c1C(=O)(C@)1((C@@H)(C2)C)Oc2c(C1=O)c(OC)cc(c2Cl)OC)c1ccc(cc1)OC
InChI=1SC43H44ClN3O10Sc122153135(40(50)43(22)41(51)3630(543)1832(554)37(44)39(36)5743)27(38(5631)2491126(532)121024)1733(48)4528(1314585)42(52)4619231625(2146)2976834(49)47(29)2023h6121822232528H13171921H215H3(H4548)t222325+28+43+m1s1
MFCD32650824
O2H15METHANOPYRIDO(12A)(15)DIAZOCIN3(4H)YL)BUT
ZINC001848443040

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Available files

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