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4-{[N-(4-{[(8xi,9xi,10xi,13xi,14xi)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)valyl]amino}-3-phenylbutanoic acid

Catalog ID
STL528276
SMILES O=C(OCC(=O)[C@@]1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)CCC12C)CCC(=O)NC(C(=O)NCC(c1ccccc1)CC(=O)O)C(C)C

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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 C40H54N2O10 MW 722.88 g/mol Purity >90% as per NMR
InChI
InChI=1S/C40H54N2O10/c1-23(2)36(37(50)41-21-25(18-33(47)48)24-8-6-5-7-9-24)42-32(46)12-13-34(49)52-22-31(45)40(51)17-15-29-28-11-10-26-19-27(43)14-16-38(26,3)35(28)30(44)20-39(29,40)4/h5-9,19,23,25,28-30,35-36,44,51H,10-18,20-22H2,1-4H3,(H,41,50)(H,42,46)
InChIKey
BLTRAGANRRZXTM-SXRMPHBVSA-N
Synonyms

4((2((4(2((17~(R))1117dihydroxy1013dimethyl3oxo267891112141516decahydro1~(H)cyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanoyl)amino)3methylbutanoyl)amino)3phenylbutanoicacid
4((N(4(((8xi9xi10xi13xi14xi)1117dihydroxy320dioxopregn4en21yl)oxy)4oxobutanoyl)valyl)amino)3phenylbutanoicacid
4(2(4(2((8S9S10R11S13S14S17R)1117dihydroxy1013dimethyl3oxo2367891011121314151617tetradecahydro1Hcyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanamido)3methylbutanamido)3phenylbutanoicacid
44660810
InChI=1SC40H54N2O10c123(2)36(37(50)412125(1833(47)48)248657924)4232(46)121334(49)522231(45)40(51)171529281110261927(43)141638(263)35(28)30(44)2039(2940)4h59192325283035364451H10182022H214H3(H4150)(H4246)(H4748)t25?28?29?30?35?36?38?39?40m0s1
MFCD04082760
O=C(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)CCC(=O)NC(C(=O)NCC(c1ccccc1)CC(=O)O)C(C)C
ZINC000253504318
ZINC000253504343

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Available files

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