Vitas-M small molecule compound
N-[({[(3Z,8xi,9xi,14xi)-17-hydroxypregn-4-en-20-yn-3-ylidene]amino}oxy)acetyl]valyltryptophan
Catalog ID
STL528101
SMILES C#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N\OCC(=O)NC(C(=O)NC(C(=O)O)Cc3c[nH]c4c3cccc4)C(C)C)/CC[C@]12C
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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 C39H50N4O6 MW 670.85 g/mol Purity >90% as per NMR
InChI
InChI=1S/C39H50N4O6/c1-6-39(48)18-15-30-28-12-11-25-20-26(13-16-37(25,4)29(28)14-17-38(30,39)5)43-49-22-33(44)42-34(23(2)3)35(45)41-32(36(46)47)19-24-21-40-31-10-8-7-9-27(24)31/h1,7-10,20-21,23,28-30,32,34,40,48H,11-19,22H2,2-5H3,(H,41,45)(H,42,44)(H,46,4InChIKey
YWLYGSSMGSIXLN-AHUNDOFOSA-NSynonyms
16398490
2((2((2((~(Z))((10~(R)13~(S)17~(S))17ethynyl17hydroxy1013dimethyl267891112141516decahydro1~(H)cyclopenta(a)phenanthren3ylidene)amino)oxyacetyl)amino)3methylbutanoyl)amino)3(1~(H)indol3yl)propanoicacid
2(2(2((((10R13S17S)17ethynyl17hydroxy1013dimethyl78911121314151617decahydro1Hcyclopenta(a)phenanthren3(2H6H10H)ylidene)amino)oxy)acetamido)3methylbutanamido)3(1Hindol3yl)propanoicacid
C#C(C@@)1(O)CCC2(C@)1(C)CCC1C2CCC2=CC(=NOCC(=O)NC(C(=O)NC(C(=O)O)Cc3c(nH)c4c3cccc4)C(C)C)CC(C@)12C
InChI=1SC39H50N4O6c1639(48)181530281211252026(131637(254)29(28)141738(3039)5)43492233(44)4234(23(2)3)35(45)4132(36(46)47)19242140311087927(24)31h1710202123283032344048H111922H225H3(H4145)(H4244)(H4647)b4326t28?29?30?32?34?373839+m0s1
MFCD03849981
N(((((3Z8xi9xi14xi)17hydroxypregn4en20yn3ylidene)amino)oxy)acetyl)valyltryptophan
ZINC000079212753
ZINC000253529388
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