Vitas-M small molecule compound
methyl 3-nitro-N-[({[(3E,8xi,9xi,14xi,17xi)-20-oxopregn-4-en-3-ylidene]amino}oxy)acetyl]tyrosinate
Catalog ID
STL005336
SMILES COC(=O)C(Cc1ccc(c(c1)[N+](=O)[O-])O)NC(=O)CO/N=C/1\CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=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 C33H43N3O8 MW 609.72 g/mol Purity >90% as per NMR
InChI
InChI=1S/C33H43N3O8/c1-19(37)24-8-9-25-23-7-6-21-17-22(11-13-32(21,2)26(23)12-14-33(24,25)3)35-44-18-30(39)34-27(31(40)43-4)15-20-5-10-29(38)28(16-20)36(41)42/h5,10,16-17,23-27,38H,6-9,11-15,18H2,1-4H3,(H,34,39)/b35-22+/t23?,24?,25?,26?,27?,32-,33+/m0/s1InChIKey
QEJFEIOBCOMMKR-OTSYQPNCSA-NSynonyms
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=NOCC(=O)NC(CC5=CC(=C(C=C5)O)(N+)(=O)(O))C(=O)OC)CCC34C)C
COC(=O)C(Cc1ccc(c(c1)(N+)(=O)(O))O)NC(=O)CON=C1CC(C@)2(C(=C1)CCC1C2CC(C@)2(C1CCC2C(=O)C)C)C
InChI=1SC33H43N3O8c119(37)2489252376211722(111332(212)26(23)121433(2425)3)35441830(39)3427(31(40)434)152051029(38)28(1620)36(41)42h5101617232738H69111518H214H3(H3439)b3522+t23?24?25?26?27?3233+m0s1
methyl2((2((E)((10R13S)17acetyl1013dimethyl126789111214151617dodecahydrocyclopenta(a)phenanthren3ylidene)amino)oxyacetyl)amino)3(4hydroxy3nitrophenyl)propanoate
methyl2(2((((10R13S)17acetyl1013dimethyl78911121314151617decahydro1Hcyclopenta(a)phenanthren3(2H6H10H)ylidene)amino)oxy)acetamido)3(4hydroxy3nitrophenyl)propanoate
METHYL3NITRON(((((3E8XI9XI14XI17XI)20OXOPREGN4EN3YLIDENE)AMINO)OXY)ACETYL)TYROSINATE
MFCD06768297
ZINC000070701106
ZINC000257173546
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