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Vitas-M small molecule compound

methyl 4-{[(3alpha,5beta,7alpha,8xi,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}benzoate

Catalog ID
STL536396
SMILES COC(=O)c1ccc(cc1)NC(=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)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 C32H47NO6 MW 541.73 g/mol Purity >90% as per NMR
InChI
InChI=1S/C32H47NO6/c1-18(5-12-28(37)33-21-8-6-19(7-9-21)30(38)39-4)23-10-11-24-29-25(17-27(36)32(23,24)3)31(2)14-13-22(34)15-20(31)16-26(29)35/h6-9,18,20,22-27,29,34-36H,5,10-17H2,1-4H3,(H,33,37)/t18-,20+,22-,23-,24+,25+,26-,27+,29+,31+,32-/m1/s1
InChIKey
BMJUCCRDGCHIRL-FUTHKPMZSA-N
Synonyms

56723772
COC(=O)c1ccc(cc1)NC(=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)C(C@H)2(C@)1(C)CC(C@H)(C2)O)C
InChI=1SC32H47NO6c118(51228(37)33218619(7921)30(38)394)231011242925(1727(36)32(2324)3)31(2)141322(34)1520(31)1626(29)35h6918202227293436H51017H214H3(H3337)t1820+222324+25+2627+29+31+32m1s1
methyl4(((3alpha5beta7alpha8xi12alpha)3712trihydroxy24oxocholan24yl)amino)benzoate
methyl4(((4~(R))4((3~(R)5~(S)7~(R)8~(R)9~(S)10~(S)12~(S)13~(R)14~(S)17~(R))3712trihydroxy1013dimethyl23456789111214151617tetradecahydro1~(H)cyclopenta(a)phenanthren17yl)pentanoyl)amino)benzoate
methyl4((R)4((3R5S7R8R9S10S12S13R14S17R)3712trihydroxy1013dimethylhexadecahydro1Hcyclopenta(a)phenanthren17yl)pentanamido)benzoate
ZINC000070666326
ZINC70666326

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Available files

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