Vitas-M small molecule compound
(3S,3aR,5S,8aR,9aR)-3-(((S)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl)methyl)-5,8a-dimethyl-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one
Catalog ID
STL534380
SMILES COc1ccc(cc1)N1CCN(CC1C)CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)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 C27H38N2O3 MW 438.61 g/mol Purity >90% as per NMR
InChI
InChI=1S/C27H38N2O3/c1-18-6-5-11-27(3)15-25-22(14-24(18)27)23(26(30)32-25)17-28-12-13-29(19(2)16-28)20-7-9-21(31-4)10-8-20/h7-10,14,18-19,22-23,25H,5-6,11-13,15-17H2,1-4H3/t18-,19?,22+,23?,25+,27+/m0/s1InChIKey
KROIZQLPVOFDSY-NJFFAGBVSA-NSynonyms
956972-30-8(3~(a)~(R)5~(S)8~(a)~(R)9~(a)~(R))3((4(4methoxyphenyl)3methylpiperazin1yl)methyl)58~(a)dimethyl33~(a)567899~(a)octahydrobenzo(f)(1)benzofuran2one
(3S3aR5S8aR9aR)3(((S)4(4methoxyphenyl)3methylpiperazin1yl)methyl)58adimethyl33a6788a99aoctahydronaphtho(23b)furan2(5H)one
16404735
956972308
COc1ccc(cc1)N1CCN(CC1C)CC1C(=O)O(C@H)2(C@@H)1C=C1(C@@H)(C)CCC(C@@)1(C2)C
InChI=1SC27H38N2O3c118651127(3)152522(1424(18)27)23(26(30)3225)1728121329(19(2)1628)207921(314)10820h710141819222325H5611131517H214H3t1819?22+23?25+27+m0s1
MFCD32649978
ZINC000061999402
ZINC000085907444
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