Vitas-M small molecule compound
methyl N-(4-oxo-4-{[(5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl]oxy}butanoyl)histidinate
Catalog ID
STL553269
SMILES COC(=O)C(Cc1cnc[nH]1)NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4C2([C@H]([C@H]1C)CC[C@H]4C)OO3
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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 C26H37N3O9 MW 535.59 g/mol Purity >90% as per NMR
InChI
InChI=1S/C26H37N3O9/c1-14-5-6-18-15(2)23(35-24-26(18)17(14)9-10-25(3,36-24)37-38-26)34-21(31)8-7-20(30)29-19(22(32)33-4)11-16-12-27-13-28-16/h12-15,17-19,23-24H,5-11H2,1-4H3,(H,27,28)(H,29,30)/t14-,15-,17+,18+,19?,23-,24-,25-,26?/m1/s1InChIKey
UCCIRDAHVBWOTC-OTZQLSGSSA-NSynonyms
(3R5aS6R8aS9R10S12R12aR)369trimethyldecahydro3H312epoxy(12)dioxepino(43i)isochromen10yl4((3(1Himidazol5yl)1methoxy1oxopropan2yl)amino)4oxobutanoate
COC(=O)C(Cc1cnc(nH)1)NC(=O)CCC(=O)O(C@@H)1O(C@@H)2O(C@@)3(C)CC(C@@H)4C2((C@H)((C@H)1C)CC(C@H)4C)OO3
InChI=1SC26H37N3O9c114561815(2)23(352426(18)17(14)91025(33624)373826)3421(31)8720(30)2919(22(32)334)11161227132816h121517192324H511H214H3(H2728)(H2930)t141517+18+19?23242526?m1s1
methylN(4oxo4(((5aS6R8aS9R10S12R12aR)369trimethyldecahydro312epoxy(12)dioxepino(43i)isochromen10yl)oxy)butanoyl)histidinate
ZINC000100769766
ZINC000106362046
Check stock
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Check stock on Vitas-MAvailable files
Download the SDF, MOL, 3D structure and SDS documents from Vitas-M.