Vitas-M small molecule compound
N-{6-[(4-{[(9xi,14xi)-17-hydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)amino]hexanoyl}phenylalanine
Catalog ID
STL007790
SMILES O=C(CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1[C@H]2CCC2=CC(=O)CC[C@]12C)NCCCCCC(=O)NC(C(=O)O)Cc1ccccc1
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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 C40H54N2O9 MW 706.88 g/mol Purity >90% as per NMR
InChI
InChI=1S/C40H54N2O9/c1-38-19-16-28(43)24-27(38)12-13-29-30(38)17-20-39(2)31(29)18-21-40(39,50)33(44)25-51-36(47)15-14-34(45)41-22-8-4-7-11-35(46)42-32(37(48)49)23-26-9-5-3-6-10-26/h3,5-6,9-10,24,29-32,50H,4,7-8,11-23,25H2,1-2H3,(H,41,45)(H,42,46)(H,48,49)InChIKey
IDSULYHNJGZXKY-FMAIXWRXSA-NSynonyms
2(6((4(2((8R10R13S17R)17hydroxy1013dimethyl3oxo267891112141516decahydro1Hcyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanoyl)amino)hexanoylamino)3phenylpropanoicacid
2(6(4(2((8R10R13S17R)17hydroxy1013dimethyl3oxo2367891011121314151617tetradecahydro1Hcyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanamido)hexanamido)3phenylpropanoicacid
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)COC(=O)CCC(=O)NCCCCCC(=O)NC(CC5=CC=CC=C5)C(=O)O)O)C
InChI=1SC40H54N2O9c138191628(43)2427(38)12132930(38)172039(2)31(29)182140(3950)33(44)255136(47)151434(45)41228471135(46)4232(37(48)49)232695361026h35691024293250H478112325H212H3(H4145)(H4246)(H4849)t2930?31?32?38+39+40+m1s1
MFCD06766815
N(6((4(((9XI14XI)17HYDROXY320DIOXOPREGN4EN21YL)OXY)4OXOBUTANOYL)AMINO)HEXANOYL)PHENYLALANINE
O=C(CCC(=O)OCC(=O)(C@@)1(O)CCC2(C@)1(C)CCC1(C@H)2CCC2=CC(=O)CC(C@)12C)NCCCCCC(=O)NC(C(=O)O)Cc1ccccc1
ZINC000079221502
ZINC000253503162
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