Vitas-M small molecule compound
3-{2-[(4-{[(8xi,9xi,14xi)-17-hydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)amino]ethyl}-5-methoxy-1H-indole-2-carboxylic acid
Catalog ID
STL528038
SMILES COc1ccc2c(c1)c(CCNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC3[C@]1(C)CCC1C3CCC3=CC(=O)CC[C@]13C)c([nH]2)C(=O)O
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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 C37H46N2O9 MW 662.78 g/mol Purity >90% as per NMR
InChI
InChI=1S/C37H46N2O9/c1-35-14-10-22(40)18-21(35)4-6-25-27(35)11-15-36(2)28(25)12-16-37(36,46)30(41)20-48-32(43)9-8-31(42)38-17-13-24-26-19-23(47-3)5-7-29(26)39-33(24)34(44)45/h5,7,18-19,25,27-28,39,46H,4,6,8-17,20H2,1-3H3,(H,38,42)(H,44,45)/t25?,27?,28?,35InChIKey
HPRGABOKAJZYKL-YLKXKDSJSA-NSynonyms
3(2((4(((8xi9xi14xi)17hydroxy320dioxopregn4en21yl)oxy)4oxobutanoyl)amino)ethyl)5methoxy1Hindole2carboxylicacid
3(2((4(2((10~(R)13~(S)17~(R))17hydroxy1013dimethyl3oxo267891112141516decahydro1~(H)cyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanoyl)amino)ethyl)5methoxy1~(H)indole2carboxylicacid
3(2(4(2((8R9S10R13S14S17R)17hydroxy1013dimethyl3oxo2367891011121314151617tetradecahydro1Hcyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanamido)ethyl)5methoxy1Hindole2carboxylicacid
44662251
COc1ccc2c(c1)c(CCNC(=O)CCC(=O)OCC(=O)(C@@)1(O)CC(C@@H)3(C@)1(C)CC(C@H)1(C@H)3CCC3=CC(=O)CC(C@)13C)c((nH)2)C(=O)O
InChI=1SC37H46N2O9c135141022(40)1821(35)462527(35)111536(2)28(25)121637(3646)30(41)204832(43)9831(42)38171324261923(473)5729(26)3933(24)34(44)45h5718192527283946H4681720H213H3(H3842)(H4445)t25?27?28?353637m0s1
MFCD03850143
ZINC000253505039
ZINC000253505044
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