Vitas-M small molecule compound
3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-({N-[({[(3Z,8xi,9xi,14xi)-17-hydroxypregn-4-en-20-yn-3-ylidene]amino}oxy)acetyl]valyl}amino)propanoic acid
Catalog ID
STL528215
SMILES C#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N\OCC(=O)NC(C(=O)NC(C3CCOC(C3)(C)C)CC(=O)O)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 C38H57N3O7 MW 667.89 g/mol Purity >90% as per NMR
InChI
InChI=1S/C38H57N3O7/c1-8-38(46)17-13-29-27-10-9-25-19-26(11-15-36(25,6)28(27)12-16-37(29,38)7)41-48-22-31(42)40-33(23(2)3)34(45)39-30(20-32(43)44)24-14-18-47-35(4,5)21-24/h1,19,23-24,27-30,33,46H,9-18,20-22H2,2-7H3,(H,39,45)(H,40,42)(H,43,44)/b41-26-/t24?InChIKey
KQOPKFIJUXNNOY-HGFVANRDSA-NSynonyms
16398477
3(22dimethyloxan4yl)3((2((2((~(Z))((10~(R)13~(S)17~(S))17ethynyl17hydroxy1013dimethyl267891112141516decahydro1~(H)cyclopenta(a)phenanthren3ylidene)amino)oxyacetyl)amino)3methylbutanoyl)amino)propanoicacid
3(22dimethyltetrahydro2Hpyran4yl)3((N(((((3Z8xi9xi14xi)17hydroxypregn4en20yn3ylidene)amino)oxy)acetyl)valyl)amino)propanoicacid
3(22dimethyltetrahydro2Hpyran4yl)3(2(2((((10R13S17S)17ethynyl17hydroxy1013dimethyl78911121314151617decahydro1Hcyclopenta(a)phenanthren3(2H6H10H)ylidene)amino)oxy)acetamido)3methylbutanamido)propanoicacid
C#C(C@@)1(O)CCC2(C@)1(C)CCC1C2CCC2=CC(=NOCC(=O)NC(C(=O)NC(C3CCOC(C3)(C)C)CC(=O)O)C(C)C)CC(C@)12C
InChI=1SC38H57N3O7c1838(46)17132927109251926(111536(256)28(27)121637(2938)7)41482231(42)4033(23(2)3)34(45)3930(2032(43)44)2414184735(45)2124h119232427303346H9182022H227H3(H3945)(H4042)(H4344)b4126t24?27?28?29?30?33?363738+m0s1
MFCD03849925
ZINC000079212748
ZINC000257360844
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