Vitas-M small molecule compound
[(3aR,4R,4aR,7aS,8R,8aR)-3-(3,4-dimethoxyphenyl)-5,7-dioxo-3a,4,4a,5,7,7a,8,8a-octahydro-6H-4,8-methano[1,2]oxazolo[4,5-f]isoindol-6-yl]acetic acid
Catalog ID
STK594112
SMILES COc1cc(ccc1OC)C1=NO[C@H]2[C@@H]1[C@@H]1C[C@H]2[C@H]2[C@@H]1C(=O)N(C2=O)CC(=O)O
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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 C20H20N2O7 MW 400.39 g/mol Purity >90% as per NMR
InChI
InChI=1S/C20H20N2O7/c1-27-11-4-3-8(5-12(11)28-2)17-16-9-6-10(18(16)29-21-17)15-14(9)19(25)22(20(15)26)7-13(23)24/h3-5,9-10,14-16,18H,6-7H2,1-2H3,(H,23,24)/t9-,10+,14+,15-,16+,18+/m0/s1InChIKey
KBCAYHGOFXNCIX-IFWHUGKZSA-NSynonyms
1212233-18-5((3aR4R4aR7aS8R8aR)3(34dimethoxyphenyl)57dioxo3a44a577a88aoctahydro6H48methano(12)oxazolo(45f)isoindol6yl)aceticacid
1212233185
2((3aR4R4aR7aS8R8aR)3(34dimethoxyphenyl)57dioxo4a577a88ahexahydro3aH48methanoisoxazolo(45f)isoindol6(4H)yl)aceticacid
COC1=C(C=C(C=C1)C2=NOC3C2C4CC3C5C4C(=O)N(C5=O)CC(=O)O)OC
COc1cc(ccc1OC)C1=NO(C@H)2(C@@H)1(C@@H)1C(C@H)2(C@H)2(C@@H)1C(=O)N(C2=O)CC(=O)O
COc1cc(ccc1OC)C1=NO(C@H)2(C@@H)1(C@H)1C(C@@H)2(C@H)2(C@@H)1C(=O)N(C2=O)CC(=O)O
InChI=1SC20H20N2O7c12711438(512(11)282)17169610(18(16)292117)1514(9)19(25)22(20(15)26)713(23)24h35910141618H67H212H3(H2324)t910+1415+1618m1s1
MFCD18245981
ZINC000005307462
Check stock
See real-time availability and sample size for STK594112 on the Vitas-M platform.
Check stock on Vitas-MAvailable files
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