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Vitas-M small molecule compound

methyl N-(4-{[(8xi,9xi,14xi)-17-hydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)-3-nitrotyrosinate

Catalog ID
STL005104
SMILES COC(=O)C(Cc1ccc(c(c1)[N+](=O)[O-])O)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=CC(=O)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 C35H44N2O11 MW 668.74 g/mol Purity >90% as per NMR
InChI
InChI=1S/C35H44N2O11/c1-33-13-10-22(38)18-21(33)5-6-23-24(33)11-14-34(2)25(23)12-15-35(34,44)29(40)19-48-31(42)9-8-30(41)36-26(32(43)47-3)16-20-4-7-28(39)27(17-20)37(45)46/h4,7,17-18,23-26,39,44H,5-6,8-16,19H2,1-3H3,(H,36,41)/t23?,24?,25?,26?,33-,34-,35-/
InChIKey
AGIOKVHYHRLAPU-BYYKKSPHSA-N
Synonyms

(2((10R13S17R)17hydroxy1013dimethyl3oxo267891112141516decahydro1Hcyclopenta(a)phenanthren17yl)2oxoethyl)4((3(4hydroxy3nitrophenyl)1methoxy1oxopropan2yl)amino)4oxobutanoate
2((10R13S17R)17hydroxy1013dimethyl3oxo2367891011121314151617tetradecahydro1Hcyclopenta(a)phenanthren17yl)2oxoethyl4((3(4hydroxy3nitrophenyl)1methoxy1oxopropan2yl)amino)4oxobutanoate
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)COC(=O)CCC(=O)NC(CC5=CC(=C(C=C5)O)(N+)(=O)(O))C(=O)OC)O)C
COC(=O)C(Cc1ccc(c(c1)(N+)(=O)(O))O)NC(=O)CCC(=O)OCC(=O)(C@@)1(O)CCC2(C@)1(C)CCC1C2CCC2=CC(=O)CC(C@)12C
InChI=1SC35H44N2O11c133131022(38)1821(33)562324(33)111434(2)25(23)121535(3444)29(40)194831(42)9830(41)3626(32(43)473)16204728(39)27(1720)37(45)46h47171823263944H5681619H213H3(H3641)t23?24?25?26?333435m0s1
METHYLN(4(((8XI9XI14XI)17HYDROXY320DIOXOPREGN4EN21YL)OXY)4OXOBUTANOYL)3NITROTYROSINATE
MFCD06767165
ZINC000079221578
ZINC000079221594

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Available files

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