Vitas-M small molecule compound
methyl N-(4-{[(8xi,9xi,14xi,17alpha)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl]oxy}-4-oxobutanoyl)-3-nitrotyrosinate
Catalog ID
STL526553
SMILES COC(=O)C(Cc1ccc(c(c1)[N+](=O)[O-])O)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)C=C[C@]12C
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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 C35H42N2O12 MW 682.72 g/mol Purity >90% as per NMR
InChI
InChI=1S/C35H42N2O12/c1-33-12-10-21(38)16-20(33)5-6-22-23-11-13-35(45,34(23,2)17-27(40)31(22)33)28(41)18-49-30(43)9-8-29(42)36-24(32(44)48-3)14-19-4-7-26(39)25(15-19)37(46)47/h4,7,10,12,15-16,22-24,27,31,39-40,45H,5-6,8-9,11,13-14,17-18H2,1-3H3,(H,36,42)/InChIKey
XGPZAUVGPYBEHV-RLRFRLQDSA-NSynonyms
(2((10~(R)13~(S)17~(S))1117dihydroxy1013dimethyl3oxo7891112141516octahydro6~(H)cyclopenta(a)phenanthren17yl)2oxoethyl)4((3(4hydroxy3nitrophenyl)1methoxy1oxopropan2yl)amino)4oxobutanoate
2((8S9S10R11S13S14S17R)1117dihydroxy1013dimethyl3oxo67891011121314151617dodecahydro3Hcyclopenta(a)phenanthren17yl)2oxoethyl4((3(4hydroxy3nitrophenyl)1methoxy1oxopropan2yl)amino)4oxobutanoate
44662201
COC(=O)C(Cc1ccc(c(c1)(N+)(=O)(O))O)NC(=O)CCC(=O)OCC(=O)(C@@)1(O)CC(C@@H)2(C@)1(C)C(C@H)(O)(C@H)1(C@H)2CCC2=CC(=O)C=C(C@)12C
InChI=1SC35H42N2O12c133121021(38)1620(33)562223111335(4534(232)1727(40)31(22)33)28(41)184930(43)9829(42)3624(32(44)483)14194726(39)25(1519)37(46)47h471012151622242731394045H56891113141718H213H3(H3642)t22?23?24?27?31?333435+m0s1
methylN(4(((8xi9xi14xi17alpha)1117dihydroxy320dioxopregna14dien21yl)oxy)4oxobutanoyl)3nitrotyrosinate
MFCD02926000
ZINC000253506767
ZINC000253506776
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