Vitas-M small molecule compound

ethyl (3alpha,7alpha,8xi,12alpha,17xi,20S)-3,7,12-trihydroxycholan-24-oate

Catalog ID
STL526035
SMILES CCOC(=O)CC[C@@H](C1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1C2[C@H](O)CC2[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 C26H44O5 MW 436.63 g/mol Purity >90% as per NMR
InChI
InChI=1S/C26H44O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,5-14H2,1-4H3/t15-,16?,17+,18?,19-,20-,21+,22-,24?,25-,26+/m0/s1
InChIKey
FPDXMWHJGOCDQJ-WTUNXRBVSA-N
Synonyms

(4R)ethyl4((3R7R8R9S10S12S13R14S17R)3712trihydroxy1013dimethylhexadecahydro1Hcyclopenta(a)phenanthren17yl)pentanoate
135639116
CCOC(=O)CC(C@H)((C@H)1CC(C@@H)2(C@)1(C)(C@@H)(O)C(C@H)1(C@H)2(C@H)(O)CC2(C@)1(C)CC(C@H)(C2)O)C
ethyl(3alpha7alpha8xi12alpha17xi20S)3712trihydroxycholan24oate
ethyl(4~(S))4((3~(R)7~(R)9~(S)10~(S)12~(S)13~(R)14~(S))3712trihydroxy1013dimethyl23456789111214151617tetradecahydro1~(H)cyclopenta(a)phenanthren17yl)pentanoate
InChI=1SC26H44O5c153123(30)9615(2)1878192420(1422(29)26(1819)4)25(3)111017(27)1216(25)1321(24)28h1522242729H514H214H3t1516?17+18?192021+2224?2526+m0s1
MFCD02185618
ZINC001547208465
ZINC001547208468

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Available files

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