Vitas-M small molecule compound
3-(2-{[({[(3E,8xi,9xi,14xi)-17-hydroxypregn-4-en-20-yn-3-ylidene]amino}oxy)acetyl]amino}ethyl)-5-methoxy-1H-indole-2-carboxylic acid
Catalog ID
STL553010
SMILES C[C@@]12CC/C(=N\OCC(=O)NCCc3c(C(=O)O)[nH]c4c3cc(OC)cc4)/C=C2CCC2C1CC[C@]1(C2CCC1(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 C35H43N3O6 MW 601.74 g/mol Purity >90% as per NMR
InChI
InChI=1S/C35H43N3O6/c1-5-35(42)16-12-28-25-8-6-21-18-22(10-14-33(21,2)27(25)11-15-34(28,35)3)38-44-20-30(39)36-17-13-24-26-19-23(43-4)7-9-29(26)37-31(24)32(40)41/h1,7,9,18-19,25,27-28,37,42H,6,8,10-17,20H2,2-4H3,(H,36,39)(H,40,41)/b38-22+/t25?,27?,28?,33-InChIKey
JRUNXVYFOIYFBW-WLKCDYIZSA-NSynonyms
16397526
3(2((((((3E8xi9xi14xi)17hydroxypregn4en20yn3ylidene)amino)oxy)acetyl)amino)ethyl)5methoxy1Hindole2carboxylicacid
3(2((2((~(E))((10~(R)13~(S))17ethynyl17hydroxy1013dimethyl267891112141516decahydro1~(H)cyclopenta(a)phenanthren3ylidene)amino)oxyacetyl)amino)ethyl)5methoxy1~(H)indole2carboxylicacid
3(2(2(((E)((10R13S17R)17ethynyl17hydroxy1013dimethyl78911121314151617decahydro1Hcyclopenta(a)phenanthren3(2H6H10H)ylidene)amino)oxy)acetamido)ethyl)5methoxy1Hindole2carboxylicacid
C(C@@)12CCC(=NOCC(=O)NCCc3c(C(=O)O)(nH)c4c3cc(OC)cc4)C=C2CCC2C1CC(C@)1(C2CCC1(O)C#C)C
InChI=1SC35H43N3O6c1535(42)1612282586211822(101433(212)27(25)111534(2835)3)38442030(39)36171324261923(434)7929(26)3731(24)32(40)41h17918192527283742H68101720H224H3(H3639)(H4041)b3822+t25?27?28?333435?m0s1
ZINC000253505317
ZINC000253505326
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