Vitas-M small molecule compound
3-{2-[(4-{[(8xi,9xi,14xi)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)amino]ethyl}-5-methoxy-1H-indole-2-carboxylic acid
Catalog ID
STL526404
SMILES COc1ccc2c(c1)c(CCNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC3[C@]1(C)CC(O)C1C3CCC3=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 C37H46N2O10 MW 678.78 g/mol Purity >90% as per NMR
InChI
InChI=1S/C37H46N2O10/c1-35-13-10-21(40)16-20(35)4-6-24-26-11-14-37(47,36(26,2)18-28(41)32(24)35)29(42)19-49-31(44)9-8-30(43)38-15-12-23-25-17-22(48-3)5-7-27(25)39-33(23)34(45)46/h5,7,16-17,24,26,28,32,39,41,47H,4,6,8-15,18-19H2,1-3H3,(H,38,43)(H,45,46)/t2InChIKey
IDYPHOUSCUFIAJ-PKBBDEIASA-NSynonyms
3(2((4(((8xi9xi14xi)1117dihydroxy320dioxopregn4en21yl)oxy)4oxobutanoyl)amino)ethyl)5methoxy1Hindole2carboxylicacid
3(2((4(2((10~(R)13~(S)17~(R))1117dihydroxy1013dimethyl3oxo267891112141516decahydro1~(H)cyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanoyl)amino)ethyl)5methoxy1~(H)indole2carboxylicacid
3(2(4(2((8S9S10R11S13S14S17R)1117dihydroxy1013dimethyl3oxo2367891011121314151617tetradecahydro1Hcyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanamido)ethyl)5methoxy1Hindole2carboxylicacid
44660899
COc1ccc2c(c1)c(CCNC(=O)CCC(=O)OCC(=O)(C@@)1(O)CC(C@@H)3(C@)1(C)C(C@H)(O)(C@H)1(C@H)3CCC3=CC(=O)CC(C@)13C)c((nH)2)C(=O)O
InChI=1SC37H46N2O10c135131021(40)1620(35)462426111437(4736(262)1828(41)32(24)35)29(42)194931(44)9830(43)38151223251722(483)5727(25)3933(23)34(45)46h57161724262832394147H468151819H213H3(H3843)(H4546)t24?26?28?32?353637m0s1
MFCD02925103
ZINC000254396176
ZINC000254396179
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