Vitas-M small molecule compound
2-({[(3E,8xi,9xi,14xi,17alpha)-17-hydroxypregn-4-en-20-yn-3-ylidene]amino}oxy)-N-{2-[4-(4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-yl]ethyl}acetamide
Catalog ID
STL526957
SMILES C#C[C@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N/OCC(=O)NCCC3(CC(C)N(CC3C)C)c3ccc(cc3)OC)/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 C40H57N3O4 MW 643.91 g/mol Purity >90% as per NMR
InChI
InChI=1S/C40H57N3O4/c1-8-40(45)20-17-35-33-14-11-30-23-31(15-18-37(30,4)34(33)16-19-38(35,40)5)42-47-26-36(44)41-22-21-39(24-28(3)43(6)25-27(39)2)29-9-12-32(46-7)13-10-29/h1,9-10,12-13,23,27-28,33-35,45H,11,14-22,24-26H2,2-7H3,(H,41,44)/b42-31+/t27?,28?,3InChIKey
SWIPWMRPXBNGGV-DALDZENASA-NSynonyms
16397460
2((((10R13S17R)17ethynyl17hydroxy1013dimethyl78911121314151617decahydro1Hcyclopenta(a)phenanthren3(2H6H10H)ylidene)amino)oxy)N(2(4(4methoxyphenyl)125trimethylpiperidin4yl)ethyl)acetamide
2((((3E8xi9xi14xi17alpha)17hydroxypregn4en20yn3ylidene)amino)oxy)N(2(4(4methoxyphenyl)125trimethylpiperidin4yl)ethyl)acetamide
2((~(E))((10~(R)13~(S)17~(R))17ethynyl17hydroxy1013dimethyl267891112141516decahydro1~(H)cyclopenta(a)phenanthren3ylidene)amino)oxy~(N)(2(4(4methoxyphenyl)125trimethylpiperidin4yl)ethyl)acetamide
C#C(C@)1(O)CCC2(C@)1(C)CCC1C2CCC2=CC(=NOCC(=O)NCCC3(CC(C)N(CC3C)C)c3ccc(cc3)OC)CC(C@)12C
InChI=1SC40H57N3O4c1840(45)201735331411302331(151837(304)34(33)161938(3540)5)42472636(44)41222139(2428(3)43(6)2527(39)2)2991232(467)131029h19101213232728333545H1114222426H227H3(H4144)b4231+t27?28?33?34?35?373839?40m0s1
MFCD03006069
ZINC000070671861
ZINC000253506353
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