Vitas-M small molecule compound
(3beta,8xi,9xi,14xi,16alpha,20Z)-20-[(acetyloxy)imino]-16-(nitromethyl)pregn-5-en-3-yl acetate
Catalog ID
STK756647
SMILES CC(=O)O/N=C(\[C@H]1[C@H](C[N+](=O)[O-])CC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)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 C26H38N2O6 MW 474.60 g/mol Purity >90% as per NMR
InChI
InChI=1S/C26H38N2O6/c1-15(27-34-17(3)30)24-18(14-28(31)32)12-23-21-7-6-19-13-20(33-16(2)29)8-10-25(19,4)22(21)9-11-26(23,24)5/h6,18,20-24H,7-14H2,1-5H3/b27-15-/t18-,20-,21?,22?,23?,24-,25-,26-/m0/s1InChIKey
YLMHXCVWMFRELH-QQGXDWFESA-NSynonyms
((3S10R13S16R17S)17((Z)NacetyloxyCmethylcarbonimidoyl)1013dimethyl16(nitromethyl)234789111214151617dodecahydro1Hcyclopenta(a)phenanthren3yl)acetate
(3beta8xi9xi14xi16alpha20Z)20((acetyloxy)imino)16(nitromethyl)pregn5en3ylacetate
CC(=NOC(=O)C)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(N+)(=O)(O)
CC(=O)ON=C((C@H)1(C@H)(C(N+)(=O)(O))CC2(C@)1(C)CCC1C2CC=C2(C@)1(C)CC(C@@H)(C2)OC(=O)C)C
InChI=1SC26H38N2O6c115(273417(3)30)2418(1428(31)32)12232176191320(3316(2)29)81025(194)22(21)91126(2324)5h6182024H714H215H3b2715t182021?22?23?242526m0s1
MFCD01239493
ZINC000005225409
ZINC000253505665
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