Vitas-M small molecule compound
N-(4-{[(8xi,9xi,14xi)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl]oxy}-4-oxobutanoyl)-5-hydroxytryptophan
Catalog ID
STL528756
SMILES O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)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 C36H42N2O10 MW 662.74 g/mol Purity >90% as per NMR
InChI
InChI=1S/C36H42N2O10/c1-34-11-9-22(40)14-20(34)3-5-23-25-10-12-36(47,35(25,2)16-28(41)32(23)34)29(42)18-48-31(44)8-7-30(43)38-27(33(45)46)13-19-17-37-26-6-4-21(39)15-24(19)26/h4,6,9,11,14-15,17,23,25,27-28,32,37,39,41,47H,3,5,7-8,10,12-13,16,18H2,1-2H3,(HInChIKey
OIFUSWZLCJYPAZ-TYKPQMAJSA-NSynonyms
135639380
2((4(2((10~(R)13~(S)17~(R))1117dihydroxy1013dimethyl3oxo7891112141516octahydro6~(H)cyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanoyl)amino)3(5hydroxy1~(H)indol3yl)propanoicacid
2(4(2((8S10R13S17R)1117dihydroxy1013dimethyl3oxo67891011121314151617dodecahydro3Hcyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanamido)3(5hydroxy1Hindol3yl)propanoicacid
InChI=1SC36H42N2O10c13411922(40)1420(34)352325101236(4735(252)1628(41)32(23)34)29(42)184831(44)8730(43)3827(33(45)46)13191737266421(39)1524(19)26h46911141517232527283237394147H35781012131618H212H3(H3843)(H4546)t23?25?27?28?32?343536m0s1
N(4(((8xi9xi14xi)1117dihydroxy320dioxopregna14dien21yl)oxy)4oxobutanoyl)5hydroxytryptophan
O=C(NC(C(=O)O)Cc1c(nH)c2c1cc(O)cc2)CCC(=O)OCC(=O)(C@@)1(O)CCC2(C@)1(C)CC(O)C1(C@H)2CCC2=CC(=O)C=C(C@)12C
ZINC001772492508
ZINC001772492511
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