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]-N-[(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]-3-[4-(methylsulfanyl)phenyl]propanamide
Catalog ID
STL552002
SMILES CSc1ccc(cc1)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 C39H41ClN2O10S MW 765.28 g/mol Purity >90% as per NMR
InChI
InChI=1S/C39H41ClN2O10S/c1-19-13-26(43)30(37(45)39(19)38(46)31-27(47-3)15-28(48-4)32(40)35(31)52-39)23(20-7-9-21(53-6)10-8-20)14-29(44)41-16-24-22-11-12-42(2)17-25(22)33(49-5)36-34(24)50-18-51-36/h7-10,15,19,23,45H,11-14,16-18H2,1-6H3,(H,41,44)/t19-,23?,3InChIKey
TWGDTOLPAMSIMY-HDQDKQGTSA-NSynonyms
135640311
3((1S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(benzofuran21cyclohex(2)en)3yl)N((4methoxy6methyl5678tetrahydro(13)dioxolo(45g)isoquinolin9yl)methyl)3(4(methylthio)phenyl)propanamide
3((2~(S)4~(R))7chloro2hydroxy46dimethoxy4methyl36dioxospiro(1benzofuran23cyclohexene)1yl)~(N)((4methoxy6methyl78dihydro5~(H)(13)dioxolo(45g)isoquinolin9yl)methyl)3(4methylsulfanylphenyl)propanamide
3((2S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(1benzofuran21cyclohex(2)en)3yl)N((4methoxy6methyl5678tetrahydro(13)dioxolo(45g)isoquinolin9yl)methyl)3(4(methylsulfanyl)phenyl)propanamide
CSc1ccc(cc1)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=1SC39H41ClN2O10Sc1191326(43)30(37(45)39(19)38(46)3127(473)1528(484)32(40)35(31)5239)23(207921(536)10820)1429(44)41162422111242(2)1725(22)33(495)3634(24)50185136h71015192345H11141618H216H3(H4144)t1923?39+m1s1
ZINC001547139565
ZINC001547139566
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