Vitas-M small molecule compound
(3S,3aR,5S,8aR,9aR)-3-((4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)methyl)-5,8a-dimethyl-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one
Catalog ID
STL534399
SMILES O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)Cc1ccc3c(c1)OCO3)C=C1[C@](C2)(C)CCC[C@@H]1C
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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 C27H36N2O4 MW 452.59 g/mol Purity >90% as per NMR
InChI
InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12-13,18,20-21,25H,3-4,7-11,14-17H2,1-2H3/t18-,20+,21?,25+,27+/m0/s1InChIKey
APFKHXCMEWDFGX-PWBHNZDHSA-NSynonyms
956940-48-0(3~(a)~(R)5~(S)8~(a)~(R)9~(a)~(R))3((4(13benzodioxol5ylmethyl)piperazin1yl)methyl)58~(a)dimethyl33~(a)567899~(a)octahydrobenzo(f)(1)benzofuran2one
(3S3aR5S8aR9aR)3((4(benzo(d)(13)dioxol5ylmethyl)piperazin1yl)methyl)58adimethyl33a6788a99aoctahydronaphtho(23b)furan2(5H)one
16404562
956940480
InChI=1SC27H36N2O4c11843727(2)142520(1322(18)27)21(26(30)3325)162910828(91129)1519562324(1219)32173123h56121318202125H347111417H212H3t1820+21?25+27+m0s1
MFCD32649979
O=C1O(C@H)2(C@@H)(C1CN1CCN(CC1)Cc1ccc3c(c1)OCO3)C=C1(C@)(C2)(C)CCC(C@@H)1C
ZINC000020612316
ZINC000020612318
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