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Vitas-M small molecule compound

methyl 5-[({3-(1,3-benzodioxol-5-yl)-3-[(2S,6'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-6'-methyl-3,4'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohex[2]en]-3'-yl]propanoyl}amino)methyl]furan-2-carboxylate

Catalog ID
STL552526
SMILES COc1cc(OC)c(c2c1C(=O)[C@]1(O2)[C@H](C)CC(=O)C(=C1O)C(c1ccc2c(c1)OCO2)CC(=O)NCc1ccc(o1)C(=O)OC)Cl

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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 C33H30ClNO12 MW 668.05 g/mol Purity >90% as per NMR
InChI
InChI=1S/C33H30ClNO12/c1-15-9-19(36)26(30(38)33(15)31(39)27-23(41-2)12-24(42-3)28(34)29(27)47-33)18(16-5-7-20-22(10-16)45-14-44-20)11-25(37)35-13-17-6-8-21(46-17)32(40)43-4/h5-8,10,12,15,18,38H,9,11,13-14H2,1-4H3,(H,35,37)/t15-,18?,33+/m1/s1
InChIKey
KACAVDBCUZNGEW-DVMKXJQZSA-N
Synonyms

135640746
COc1cc(OC)c(c2c1C(=O)(C@)1(O2)(C@H)(C)CC(=O)C(=C1O)C(c1ccc2c(c1)OCO2)CC(=O)NCc1ccc(o1)C(=O)OC)Cl
InChI=1SC33H30ClNO12c115919(36)26(30(38)33(15)31(39)2723(412)1224(423)28(34)29(27)4733)18(16572022(1016)45144420)1125(37)3513176821(4617)32(40)434h581012151838H9111314H214H3(H3537)t1518?33+m1s1
methyl5(((3(13benzodioxol5yl)3((2~(S)4~(R))7chloro2hydroxy46dimethoxy4methyl36dioxospiro(1benzofuran23cyclohexene)1yl)propanoyl)amino)methyl)furan2carboxylate
methyl5(((3(13benzodioxol5yl)3((2S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(1benzofuran21cyclohex(2)en)3yl)propanoyl)amino)methyl)furan2carboxylate
methyl5((3(benzo(d)(13)dioxol5yl)3((1S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(benzofuran21cyclohex(2)en)3yl)propanamido)methyl)furan2carboxylate
ZINC001547139121
ZINC001547139123

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Available files

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