Vitas-M small molecule compound

(5alpha)-pregnane-3,11,20-trione

Catalog ID
STK801865
SMILES O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)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 C21H30O3 MW 330.47 g/mol Purity >90% as per NMR
InChI
InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13,15-17,19H,4-11H2,1-3H3/t13-,15-,16+,17-,19+,20-,21+/m0/s1
InChIKey
AHRWWYGWQKBKBF-MUGXHADPSA-N
Synonyms

(5alpha)pregnane31120trione
(5R10S13S)17acetyl1013dimethyldodecahydro1Hcyclopenta(a)phenanthrene311(2H4H)dione
(5S8S9S10S13S14S17S)17acetyl1013dimethyl24567891214151617dodecahydro1Hcyclopenta(a)phenanthrene311dione
ALLOPREGNANETRIONE
CC(=O)C1CCC2C1(CC(=O)C3C2CCC4C3(CCC(=O)C4)C)C
InChI=1SC21H30O3c112(22)1667171554131014(23)8920(132)19(15)18(24)1121(1617)3h13151719H411H213H3t131516+1719+2021+m0s1
MFCD00055883
O=C1CC(C@)2((C@@H)(C1)CCC1C2C(=O)C(C@)2(C1CCC2C(=O)C)C)C
O=C1CC(C@)2((C@H)(C1)CC(C@@H)1(C@@H)2C(=O)C(C@)2((C@H)1CC(C@@H)2C(=O)C)C)C
ZINC000000586488
ZINC00586488
ZINC586488

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Available files

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