Vitas-M small molecule compound
3-(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-(2-{[(1S,5S)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]sulfonyl}ethyl)propanamide
Catalog ID
STL552194
SMILES COc1cc(ccc1O)C(C1=C(O)C2(C(CC1=O)C)Oc1c(C2=O)c(OC)cc(c1Cl)OC)CC(=O)NCCS(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
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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 C39H42ClN3O12S MW 812.29 g/mol Purity >90% as per NMR
InChI
InChI=1S/C39H42ClN3O12S/c1-20-12-27(45)33(37(48)39(20)38(49)34-29(53-3)16-30(54-4)35(40)36(34)55-39)24(22-8-9-26(44)28(14-22)52-2)15-31(46)41-10-11-56(50,51)42-17-21-13-23(19-42)25-6-5-7-32(47)43(25)18-21/h5-9,14,16,20-21,23-24,44,48H,10-13,15,17-19H2,1-4InChIKey
ZLJIJBQPTOYVFR-KPHLLZRZSA-NSynonyms
135640470
2A)(15)DIAZOCIN3(4H)YL)SULFONYL)ETHYL)PROPANAMIDE
3(7chloro2hydroxy46dimethoxy4methyl36dioxospiro(1benzofuran23cyclohexene)1yl)3(4hydroxy3methoxyphenyl)~(N)(2(((1~(S)9~(S))6oxo711diazatricyclo(7310^(27))trideca24dien11yl)sulfonyl)ethyl)propanamide
3(7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(1benzofuran21cyclohex(2)en)3yl)3(4hydroxy3methoxyphenyl)N(2(((1S5S)8oxo1568tetrahydro2H15methanopyrido(12a)(15)diazocin3(4H)yl)sulfonyl)ethyl)propanamide
COc1cc(ccc1O)C(C1=C(O)(C@)2((C@@H)(CC1=O)C)Oc1c(C2=O)c(OC)cc(c1Cl)OC)CC(=O)NCCS(=O)(=O)N1C(C@H)2C(C@@H)(C1)c1n(C2)c(=O)ccc1
InChI=1SC39H42ClN3O12Sc1201227(45)33(37(48)39(20)38(49)3429(533)1630(544)35(40)36(34)5539)24(228926(44)28(1422)522)1531(46)41101156(5051)4217211323(1942)2565732(47)43(25)1821h591416202123244448H1013151719H214H3(H4146)t20?2123+24?39?m1s1
ZINC000824596555
ZINC001547208638
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