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Vitas-M small molecule compound

N-(4-{[(8xi,9xi,14xi)-17-(acetyloxy)-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)valine

Catalog ID
STL528132
SMILES O=C(OCC(=O)[C@]1(CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)OC(=O)C)CCC(=O)NC(C(=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 C32H45NO9 MW 587.71 g/mol Purity >90% as per NMR
InChI
InChI=1S/C32H45NO9/c1-18(2)28(29(39)40)33-26(37)8-9-27(38)41-17-25(36)32(42-19(3)34)15-12-24-22-7-6-20-16-21(35)10-13-30(20,4)23(22)11-14-31(24,32)5/h16,18,22-24,28H,6-15,17H2,1-5H3,(H,33,37)(H,39,40)/t22?,23?,24?,28?,30-,31-,32-/m0/s1
InChIKey
YYLYQOFMNOOCCN-RNMDJQORSA-N
Synonyms

2((4(2((10~(R)13~(S)17~(R))17acetyloxy1013dimethyl3oxo267891112141516decahydro1~(H)cyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanoyl)amino)3methylbutanoicacid
2(4(2((8R9S10R13S14S17R)17acetoxy1013dimethyl3oxo2367891011121314151617tetradecahydro1Hcyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanamido)3methylbutanoicacid
44663033
InChI=1SC32H45NO9c118(2)28(29(39)40)3326(37)8927(38)411725(36)32(4219(3)34)1512242276201621(35)101330(204)23(22)111431(2432)5h1618222428H61517H215H3(H3337)(H3940)t22?23?24?28?303132m0s1
MFCD03850051
N(4(((8xi9xi14xi)17(acetyloxy)320dioxopregn4en21yl)oxy)4oxobutanoyl)valine
O=C(OCC(=O)(C@)1(CC(C@@H)2(C@)1(C)CC(C@H)1(C@H)2CCC2=CC(=O)CC(C@)12C)OC(=O)C)CCC(=O)NC(C(=O)O)C(C)C
ZINC000253506899
ZINC000253506908

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Available files

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