Vitas-M small molecule compound

methyl N-[(3alpha,5beta,7beta,8xi)-3,7-dihydroxy-24-oxocholan-24-yl]glycinate

Catalog ID
STL536425
SMILES COC(=O)CNC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)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 C27H45NO5 MW 463.66 g/mol Purity >90% as per NMR
InChI
InChI=1S/C27H45NO5/c1-16(5-8-23(31)28-15-24(32)33-4)19-6-7-20-25-21(10-12-27(19,20)3)26(2)11-9-18(29)13-17(26)14-22(25)30/h16-22,25,29-30H,5-15H2,1-4H3,(H,28,31)/t16-,17+,18-,19-,20+,21+,22+,25+,26+,27-/m1/s1
InChIKey
REHGWUTXKUILCR-IMLYGNJHSA-N
Synonyms
188529-17-1
188529171
52994378
COC(=O)CNC(=O)CC(C@H)((C@H)1CC(C@@H)2(C@)1(C)CC(C@H)1(C@H)2(C@@H)(O)C(C@H)2(C@)1(C)CC(C@H)(C2)O)C
InChI=1SC27H45NO5c116(5823(31)281524(32)334)1967202521(101227(1920)3)26(2)11918(29)1317(26)1422(25)30h1622252930H515H214H3(H2831)t1617+181920+21+22+25+26+27m1s1
methyl2(((4~(R))4((3~(R)5~(S)7~(S)8~(R)9~(S)10~(S)13~(R)14~(S)17~(R))37dihydroxy1013dimethyl23456789111214151617tetradecahydro1~(H)cyclopenta(a)phenanthren17yl)pentanoyl)amino)acetate
methyl2((R)4((3R5S7S8R9S10S13R14S17R)37dihydroxy1013dimethylhexadecahydro1Hcyclopenta(a)phenanthren17yl)pentanamido)acetate
methylN((3alpha5beta7beta8xi)37dihydroxy24oxocholan24yl)glycinate
ZINC000070666148
ZINC70666148

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Available files

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