Vitas-M small molecule compound
methyl 4-{[(3alpha,5beta,7beta,8xi)-3,7-dihydroxy-24-oxocholan-24-yl]amino}benzoate
Catalog ID
STL536612
SMILES COC(=O)c1ccc(cc1)NC(=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 C32H47NO5 MW 525.73 g/mol Purity >90% as per NMR
InChI
InChI=1S/C32H47NO5/c1-19(5-12-28(36)33-22-8-6-20(7-9-22)30(37)38-4)24-10-11-25-29-26(14-16-32(24,25)3)31(2)15-13-23(34)17-21(31)18-27(29)35/h6-9,19,21,23-27,29,34-35H,5,10-18H2,1-4H3,(H,33,36)/t19-,21+,23-,24-,25+,26+,27+,29+,31+,32-/m1/s1InChIKey
YFRMUAOAOZQXMS-XYJALHAYSA-NSynonyms
52994346
COC(=O)c1ccc(cc1)NC(=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=1SC32H47NO5c119(51228(36)33228620(7922)30(37)384)241011252926(141632(2425)3)31(2)151323(34)1721(31)1827(29)35h6919212327293435H51018H214H3(H3336)t1921+232425+26+27+29+31+32m1s1
methyl4(((3alpha5beta7beta8xi)37dihydroxy24oxocholan24yl)amino)benzoate
methyl4(((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)benzoate
methyl4((R)4((3R5S7S8R9S10S13R14S17R)37dihydroxy1013dimethylhexadecahydro1Hcyclopenta(a)phenanthren17yl)pentanamido)benzoate
ZINC000070666135
ZINC70666135
Check stock
See real-time availability and sample size for STL536612 on the Vitas-M platform.
Check stock on Vitas-MAvailable files
Download the SDF, MOL, 3D structure and SDS documents from Vitas-M.