Vitas-M small molecule compound

(8xi,9xi,14xi)-17-hydroxy-3,11,20-trioxopregn-4-en-21-yl 4-oxo-4-[(thiophen-2-ylmethyl)amino]butanoate

Catalog ID
STL528020
SMILES O=C(NCc1cccs1)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(=O)C1C2CCC2=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 C30H37NO7S MW 555.69 g/mol Purity >90% as per NMR
InChI
InChI=1S/C30H37NO7S/c1-28-11-9-19(32)14-18(28)5-6-21-22-10-12-30(37,29(22,2)15-23(33)27(21)28)24(34)17-38-26(36)8-7-25(35)31-16-20-4-3-13-39-20/h3-4,13-14,21-22,27,37H,5-12,15-17H2,1-2H3,(H,31,35)/t21?,22?,27?,28-,29-,30-/m0/s1
InChIKey
IEGANGRNVGDASB-YQVAWEKSSA-N
Synonyms

(2((10~(R)13~(S)17~(R))17hydroxy1013dimethyl311dioxo12678912141516decahydrocyclopenta(a)phenanthren17yl)2oxoethyl)4oxo4(thiophen2ylmethylamino)butanoate
(8xi9xi14xi)17hydroxy31120trioxopregn4en21yl4oxo4((thiophen2ylmethyl)amino)butanoate
2((8S9S10R13S14S17R)17hydroxy1013dimethyl311dioxo2367891011121314151617tetradecahydro1Hcyclopenta(a)phenanthren17yl)2oxoethyl4oxo4((thiophen2ylmethyl)amino)butanoate
44666383
InChI=1SC30H37NO7Sc12811919(32)1418(28)562122101230(3729(222)1523(33)27(21)28)24(34)173826(36)8725(35)31162043133920h34131421222737H5121517H212H3(H3135)t21?22?27?282930m0s1
MFCD03849923
O=C(NCc1cccs1)CCC(=O)OCC(=O)(C@@)1(O)CC(C@@H)2(C@)1(C)CC(=O)(C@H)1(C@H)2CCC2=CC(=O)CC(C@)12C
ZINC000253502187
ZINC000253502197

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Available files

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