Vitas-M small molecule compound
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-(4-hydroxy-3-methoxyphenyl)-N-[(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]propanamide
Catalog ID
STL551822
SMILES COc1cc(ccc1O)C(C1=C(O)[C@]2([C@@H](CC1=O)C)Oc1c(C2=O)c(OC)cc(c1Cl)OC)CC(=O)NCc1c2CCN(Cc2c(c2c1OCO2)OC)C
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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 C39H41ClN2O12 MW 765.21 g/mol Purity >90% as per NMR
InChI
InChI=1S/C39H41ClN2O12/c1-18-11-25(44)30(37(46)39(18)38(47)31-27(49-4)14-28(50-5)32(40)35(31)54-39)21(19-7-8-24(43)26(12-19)48-3)13-29(45)41-15-22-20-9-10-42(2)16-23(20)33(51-6)36-34(22)52-17-53-36/h7-8,12,14,18,21,43,46H,9-11,13,15-17H2,1-6H3,(H,41,45)/tInChIKey
VLGWVBZUDGGYMY-VVKFDMALSA-NSynonyms
132352324
3((1S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(benzofuran21cyclohex(2)en)3yl)3(4hydroxy3methoxyphenyl)N((4methoxy6methyl5678tetrahydro(13)dioxolo(45g)isoquinolin9yl)methyl)propanamide
3((2~(S)4~(R))7chloro2hydroxy46dimethoxy4methyl36dioxospiro(1benzofuran23cyclohexene)1yl)3(4hydroxy3methoxyphenyl)~(N)((4methoxy6methyl78dihydro5~(H)(13)dioxolo(45g)isoquinolin9yl)methyl)propanamide
3((2S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(1benzofuran21cyclohex(2)en)3yl)3(4hydroxy3methoxyphenyl)N((4methoxy6methyl5678tetrahydro(13)dioxolo(45g)isoquinolin9yl)methyl)propanamide
45G)ISOQUINOLIN9YL)METHYL)PROPANAMIDE
COc1cc(ccc1O)C(C1=C(O)(C@)2((C@@H)(CC1=O)C)Oc1c(C2=O)c(OC)cc(c1Cl)OC)CC(=O)NCc1c2CCN(Cc2c(c2c1OCO2)OC)C
InChI=1SC39H41ClN2O12c1181125(44)30(37(46)39(18)38(47)3127(494)1428(505)32(40)35(31)5439)21(197824(43)26(1219)483)1329(45)4115222091042(2)1623(20)33(516)3634(22)52175336h78121418214346H911131517H216H3(H4145)t1821?39+m1s1
ZINC000824596472
ZINC000824596473
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