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beta-hydroxy-N-{6-[(4-{[(9xi,14xi)-17-hydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)amino]hexanoyl}-3-nitrophenylalanine

Catalog ID
STL007366
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(c1cccc(c1)[N+](=O)[O-])O)C(=O)O

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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 C40H53N3O12 MW 767.87 g/mol Purity >90% as per NMR
InChI
InChI=1S/C40H53N3O12/c1-38-17-14-27(44)22-25(38)10-11-28-29(38)15-18-39(2)30(28)16-19-40(39,52)31(45)23-55-34(48)13-12-32(46)41-20-5-3-4-9-33(47)42-35(37(50)51)36(49)24-7-6-8-26(21-24)43(53)54/h6-8,21-22,28-30,35-36,49,52H,3-5,9-20,23H2,1-2H3,(H,41,46)(H,
InChIKey
TVABWOPTIIOALB-DAWIBGLDSA-N
Synonyms

3hydroxy2(6((4(2((8R10R13S17R)17hydroxy1013dimethyl3oxo267891112141516decahydro1Hcyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanoyl)amino)hexanoylamino)3(3nitrophenyl)propanoicacid
3hydroxy2(6(4(2((8R10R13S17R)17hydroxy1013dimethyl3oxo2367891011121314151617tetradecahydro1Hcyclopenta(a)phenanthren17yl)2oxoethoxy)4oxobutanamido)hexanamido)3(3nitrophenyl)propanoicacid
BETAHYDROXYN(6((4(((9XI14XI)17HYDROXY320DIOXOPREGN4EN21YL)OXY)4OXOBUTANOYL)AMINO)HEXANOYL)3NITROPHENYLALANINE
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)COC(=O)CCC(=O)NCCCCCC(=O)NC(C(C5=CC(=CC=C5)(N+)(=O)(O))O)C(=O)O)O)C
InChI=1SC40H53N3O12c138171427(44)2225(38)10112829(38)151839(2)30(28)161940(3952)31(45)235534(48)131232(46)4120534933(47)4235(37(50)51)36(49)2476826(2124)43(53)54h682122283035364952H3592023H212H3(H4146)(H4247)(H5051)t2829?30?35?36?38+39+40+m1s1
MFCD06766847
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(c1cccc(c1)(N+)(=O)(O))O)C(=O)O
ZINC000085907404
ZINC000253503700

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Available files

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