Vitas-M small molecule compound
N-(4-{[(8xi,9xi,11beta,14xi)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)-beta-hydroxy-3-nitrophenylalanine
Catalog ID
STL526767
SMILES O=C(NC(C(c1cccc(c1)[N+](=O)[O-])O)C(=O)O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)C[C@H](O)C1C2CCC2=CC(=O)CC[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 C34H42N2O12 MW 670.71 g/mol Purity >90% as per NMR
InChI
InChI=1S/C34H42N2O12/c1-32-12-10-21(37)15-19(32)6-7-22-23-11-13-34(45,33(23,2)16-24(38)28(22)32)25(39)17-48-27(41)9-8-26(40)35-29(31(43)44)30(42)18-4-3-5-20(14-18)36(46)47/h3-5,14-15,22-24,28-30,38,42,45H,6-13,16-17H2,1-2H3,(H,35,40)(H,43,44)/t22?,23?,24-InChIKey
IANDTMRUEFTZQG-LOFYTMLPSA-NSynonyms
2((4(2((10~(R)11~(S)13~(S)17~(R))1117dihydroxy1013dimethyl3oxo267891112141516decahydro1~(H)cyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanoyl)amino)3hydroxy3(3nitrophenyl)propanoicacid
2(4(2((8S9S10R11S13S14S17R)1117dihydroxy1013dimethyl3oxo2367891011121314151617tetradecahydro1Hcyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanamido)3hydroxy3(3nitrophenyl)propanoicacid
44661682
InChI=1SC34H42N2O12c132121021(37)1519(32)672223111334(4533(232)1624(38)28(22)32)25(39)174827(41)9826(40)3529(31(43)44)30(42)1843520(1418)36(46)47h35141522242830384245H6131617H212H3(H3540)(H4344)t22?23?2428?29?30?323334m0s1
MFCD03005683
N(4(((8xi9xi11beta14xi)1117dihydroxy320dioxopregn4en21yl)oxy)4oxobutanoyl)betahydroxy3nitrophenylalanine
O=C(NC(C(c1cccc(c1)(N+)(=O)(O))O)C(=O)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)CC(C@)12C
ZINC000257360799
ZINC000257360802
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