Vitas-M small molecule compound
methyl N-(4-{[(8xi,9xi,14xi)-17-(acetyloxy)-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)tyrosinate
Catalog ID
STL527299
SMILES COC(=O)C(Cc1ccc(cc1)O)NC(=O)CCC(=O)OCC(=O)[C@]1(CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)OC(=O)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 C37H47NO10 MW 665.78 g/mol Purity >90% as per NMR
InChI
InChI=1S/C37H47NO10/c1-22(39)48-37(18-15-29-27-10-7-24-20-26(41)13-16-35(24,2)28(27)14-17-36(29,37)3)31(42)21-47-33(44)12-11-32(43)38-30(34(45)46-4)19-23-5-8-25(40)9-6-23/h5-6,8-9,20,27-30,40H,7,10-19,21H2,1-4H3,(H,38,43)/t27?,28?,29?,30?,35-,36-,37-/m0/sInChIKey
KEJVUFZLGHSFGK-JHXQQEFXSA-NSynonyms
(2((10~(R)13~(S)17~(R))17acetyloxy1013dimethyl3oxo267891112141516decahydro1~(H)cyclopenta(a)phenanthren17yl)2oxoethyl)4((3(4hydroxyphenyl)1methoxy1oxopropan2yl)amino)4oxobutanoate
2((8R9S10R13S14S17R)17acetoxy1013dimethyl3oxo2367891011121314151617tetradecahydro1Hcyclopenta(a)phenanthren17yl)2oxoethyl4((3(4hydroxyphenyl)1methoxy1oxopropan2yl)amino)4oxobutanoate
44662008
COC(=O)C(Cc1ccc(cc1)O)NC(=O)CCC(=O)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
InChI=1SC37H47NO10c122(39)4837(18152927107242026(41)131635(242)28(27)141736(2937)3)31(42)214733(44)121132(43)3830(34(45)464)19235825(40)9623h568920273040H7101921H214H3(H3843)t27?28?29?30?353637m0s1
methylN(4(((8xi9xi14xi)17(acetyloxy)320dioxopregn4en21yl)oxy)4oxobutanoyl)tyrosinate
MFCD03267400
ZINC000253505426
ZINC000253505439
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