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beta-hydroxy-3-nitro-N-(4-oxo-4-{[(5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl]oxy}butanoyl)phenylalanine

Catalog ID
STL553211
SMILES O=C(NC(C(c1cccc(c1)[N+](=O)[O-])O)C(=O)O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4C2([C@H]([C@H]1C)CC[C@H]4C)OO3

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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 C28H36N2O12 MW 592.60 g/mol Purity >90% as per NMR
InChI
InChI=1S/C28H36N2O12/c1-14-7-8-19-15(2)25(39-26-28(19)18(14)11-12-27(3,40-26)41-42-28)38-21(32)10-9-20(31)29-22(24(34)35)23(33)16-5-4-6-17(13-16)30(36)37/h4-6,13-15,18-19,22-23,25-26,33H,7-12H2,1-3H3,(H,29,31)(H,34,35)/t14-,15-,18+,19+,22?,23?,25-,26-,27-
InChIKey
YWMSBTBFCOTHTB-RDHCBMECSA-N
Synonyms

3hydroxy3(3nitrophenyl)2(4oxo4(((3R5aS6R8aS9R10S12R12aR)369trimethyldecahydro3H312epoxy(12)dioxepino(43i)isochromen10yl)oxy)butanamido)propanoicacid
betahydroxy3nitroN(4oxo4(((5aS6R8aS9R10S12R12aR)369trimethyldecahydro312epoxy(12)dioxepino(43i)isochromen10yl)oxy)butanoyl)phenylalanine
InChI=1SC28H36N2O12c114781915(2)25(392628(19)18(14)111227(34026)414228)3821(32)10920(31)2922(24(34)35)23(33)1654617(1316)30(36)37h46131518192223252633H712H213H3(H2931)(H3435)t141518+19+22?23?25262728?m1s1
O=C(NC(C(c1cccc(c1)(N+)(=O)(O))O)C(=O)O)CCC(=O)O(C@@H)1O(C@@H)2O(C@@)3(C)CC(C@@H)4C2((C@H)((C@H)1C)CC(C@H)4C)OO3
ZINC000100772178
ZINC000229976435

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Available files

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