Vitas-M small molecule compound
N-[({[(3E,8xi,9xi,14xi)-17-hydroxypregn-4-en-20-yn-3-ylidene]amino}oxy)acetyl]valylmethionine
Catalog ID
STL528955
SMILES CSCCC(C(=O)O)NC(=O)C(C(C)C)NC(=O)CO/N=C/1\CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C#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 C33H49N3O6S MW 615.83 g/mol Purity >90% as per NMR
InChI
InChI=1S/C33H49N3O6S/c1-7-33(41)16-12-25-23-9-8-21-18-22(10-14-31(21,4)24(23)11-15-32(25,33)5)36-42-19-27(37)35-28(20(2)3)29(38)34-26(30(39)40)13-17-43-6/h1,18,20,23-26,28,41H,8-17,19H2,2-6H3,(H,34,38)(H,35,37)(H,39,40)/b36-22+/t23?,24?,25?,26?,28?,31-,32InChIKey
FRXNTGWAGPVGFD-XMNWOKAASA-NSynonyms
2((2((2((~(E))((10~(R)13~(S)17~(S))17ethynyl17hydroxy1013dimethyl267891112141516decahydro1~(H)cyclopenta(a)phenanthren3ylidene)amino)oxyacetyl)amino)3methylbutanoyl)amino)4methylsulfanylbutanoicacid
2(2(2((((8R9S10R13S14S17S)17ethynyl17hydroxy1013dimethyl78911121314151617decahydro1Hcyclopenta(a)phenanthren3(2H6H10H)ylidene)amino)oxy)acetamido)3methylbutanamido)4(methylthio)butanoicacid
44661111
CSCCC(C(=O)O)NC(=O)C(C(C)C)NC(=O)CON=C1CC(C@)2(C(=C1)CC(C@@H)1(C@@H)2CC(C@)2((C@H)1CC(C@)2(O)C#C)C)C
InChI=1SC33H49N3O6Sc1733(41)1612252398211822(101431(214)24(23)111532(2533)5)36421927(37)3528(20(2)3)29(38)3426(30(39)40)1317436h1182023262841H81719H226H3(H3438)(H3537)(H3940)b3622+t23?24?25?26?28?313233+m0s1
MFCD03660703
N(((((3E8xi9xi14xi)17hydroxypregn4en20yn3ylidene)amino)oxy)acetyl)valylmethionine
ZINC000257360764
ZINC000257360767
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