Vitas-M small molecule compound
N-1,3-benzothiazol-2-yl-N~3~-{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]-3-(3,4,5-trimethoxyphenyl)propanoyl}-beta-alaninamide
Catalog ID
STL561773
SMILES COc1cc(cc(c1OC)OC)C(C1=C(O)[C@]2([C@@H](CC1=O)C)Oc1c(C2=O)c(OC)cc(c1Cl)OC)CC(=O)NCCC(=O)Nc1nc2c(s1)cccc2
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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 C38H38ClN3O11S MW 780.25 g/mol Purity >90% as per NMR
InChI
InChI=1S/C38H38ClN3O11S/c1-18-13-22(43)30(35(46)38(18)36(47)31-23(48-2)17-24(49-3)32(39)34(31)53-38)20(19-14-25(50-4)33(52-6)26(15-19)51-5)16-29(45)40-12-11-28(44)42-37-41-21-9-7-8-10-27(21)54-37/h7-10,14-15,17-18,20,46H,11-13,16H2,1-6H3,(H,40,45)(H,41,42InChIKey
YMYNRJMEZWHQSE-TXETUSNQSA-NSynonyms
145705129
COc1cc(cc(c1OC)OC)C(C1=C(O)(C@)2((C@@H)(CC1=O)C)Oc1c(C2=O)c(OC)cc(c1Cl)OC)CC(=O)NCCC(=O)Nc1nc2c(s1)cccc2
InChI=1SC38H38ClN3O11Sc1181322(43)30(35(46)38(18)36(47)3123(482)1724(493)32(39)34(31)5338)20(191425(504)33(526)26(1519)515)1629(45)40121128(44)423741219781027(21)5437h710141517182046H111316H216H3(H4045)(H414244)t1820?38+m1s1
MFCD32650838
N(3(13benzothiazol2ylamino)3oxopropyl)3((2S4R)7chloro2hydroxy46dimethoxy4methyl36dioxospiro(1benzofuran23cyclohexene)1yl)3(345trimethoxyphenyl)propanamide
N(3(benzo(d)thiazol2ylamino)3oxopropyl)3((1S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(benzofuran21cyclohex(2)en)3yl)3(345trimethoxyphenyl)propanamide
N13benzothiazol2ylN~3~(3((2S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(1benzofuran21cyclohex(2)en)3yl)3(345trimethoxyphenyl)propanoyl)betaalaninamide
N13BENZOTHIAZOL2YLN3(3((2S6R)7CHLORO2HYDROXY46DIMETHOXY6METHYL34DIOXO3HSPIRO(1BENZOFURAN21CYCLOHEX(2)EN)3YL)3(345TRIMETHOXYPHENYL)PROPANOYL)BETAALANINAMIDE
ZINC001848443188
ZINC001848443189
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