Vitas-M small molecule compound
methyl (3alpha,5beta,8xi,9xi,12alpha,14xi,17xi,20xi)-3,12-dihydroxy-7-oxocholan-24-oate
Catalog ID
STL525802
SMILES COC(=O)CCC(C1CCC2[C@]1(C)[C@@H](O)CC1C2C(=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 C25H40O5 MW 420.59 g/mol Purity >90% as per NMR
InChI
InChI=1S/C25H40O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-19,21,23,26,28H,5-13H2,1-4H3/t14?,15-,16+,17?,18?,19?,21-,23?,24-,25+/m0/s1InChIKey
BCPZDSVCYKERMU-NXLWKONKSA-NSynonyms
16395957
COC(=O)CCC(C1CCC2(C@)1(C)(C@@H)(O)CC1C2C(=O)C(C@H)2(C@)1(C)CC(C@H)(C2)O)C
InChI=1SC25H40O5c114(5822(29)304)1767182319(1321(28)25(1718)3)24(2)10916(26)1115(24)1220(23)27h141921232628H513H214H3t14?1516+17?18?19?2123?2425+m0s1
methyl(3alpha5beta8xi9xi12alpha14xi17xi20xi)312dihydroxy7oxocholan24oate
methyl4((3~(R)5~(S)10~(S)12~(S)13~(R))312dihydroxy1013dimethyl7oxo12345689111214151617tetradecahydrocyclopenta(a)phenanthren17yl)pentanoate
methyl4((3R5S10S12S13R)312dihydroxy1013dimethyl7oxohexadecahydro1Hcyclopenta(a)phenanthren17yl)pentanoate
MFCD01547109
ZINC000012656821
ZINC000253498939
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