Vitas-M small molecule compound

(6alpha,8xi,9xi,14xi)-6-methyl-3,20-dioxopregna-1,4-diene-11,17,21-triyl triacetate

Catalog ID
STL525292
SMILES CC(=O)OC1C[C@@]2(C)C(C3C1[C@@]1(C)C=CC(=O)C=C1[C@H](C3)C)CC[C@]2(OC(=O)C)C(=O)COC(=O)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 C28H36O8 MW 500.59 g/mol Purity >90% as per NMR
InChI
InChI=1S/C28H36O8/c1-15-11-20-21-8-10-28(36-18(4)31,24(33)14-34-16(2)29)27(21,6)13-23(35-17(3)30)25(20)26(5)9-7-19(32)12-22(15)26/h7,9,12,15,20-21,23,25H,8,10-11,13-14H2,1-6H3/t15-,20?,21?,23?,25?,26-,27-,28-/m0/s1
InChIKey
STOWYJGBGWNMTK-SHWWVGIFSA-N
Synonyms

(2((6~(S)10~(R)13~(S)17~(R))1117diacetyloxy61013trimethyl3oxo7891112141516octahydro6~(H)cyclopenta(a)phenanthren17yl)2oxoethyl)acetate
(6alpha8xi9xi14xi)6methyl320dioxopregna14diene111721triyltriacetate
(6S8S9S10R11S13S14S17R)17(2acetoxyacetyl)61013trimethyl3oxo67891011121314151617dodecahydro3Hcyclopenta(a)phenanthrene1117diyldiacetate
75366869
CC(=O)O(C@H)1C(C@@)2(C)(C@H)((C@H)3(C@H)1(C@@)1(C)C=CC(=O)C=C1(C@H)(C3)C)CC(C@)2(OC(=O)C)C(=O)COC(=O)C
InChI=1SC28H36O8c11511202181028(3618(4)3124(33)143416(2)29)27(216)1323(3517(3)30)25(20)26(5)9719(32)1222(15)26h79121520212325H810111314H216H3t1520?21?23?25?262728m0s1
MFCD01544544
ZINC000253533897
ZINC000253533905

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Available files

Download the SDF, MOL, 3D structure and SDS documents from Vitas-M.