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Vitas-M small molecule compound

(3alpha,5beta,12alpha)-3,12-dihydroxy-N-(4-phenoxyphenyl)cholan-24-amide

Catalog ID
STL538436
SMILES O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)Nc1ccc(cc1)Oc1ccccc1)C)C)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 C36H49NO4 MW 559.79 g/mol Purity >90% as per NMR
InChI
InChI=1S/C36H49NO4/c1-23(9-18-34(40)37-25-11-13-28(14-12-25)41-27-7-5-4-6-8-27)30-16-17-31-29-15-10-24-21-26(38)19-20-35(24,2)32(29)22-33(39)36(30,31)3/h4-8,11-14,23-24,26,29-33,38-39H,9-10,15-22H2,1-3H3,(H,37,40)/t23-,24-,26-,29+,30-,31+,32+,33+,35+,36-/
InChIKey
VAHFZRNCECOBFL-GUUVLKNZSA-N
Synonyms

(3alpha5beta12alpha)312dihydroxyN(4phenoxyphenyl)cholan24amide
(4~(R))4((3~(R)5~(R)8~(R)9~(S)10~(S)12~(S)13~(R)14~(S)17~(R))312dihydroxy1013dimethyl23456789111214151617tetradecahydro1~(H)cyclopenta(a)phenanthren17yl)~(N)(4phenoxyphenyl)pentanamide
(R)4((3R5R8R9S10S12S13R14S17R)312dihydroxy1013dimethylhexadecahydro1Hcyclopenta(a)phenanthren17yl)N(4phenoxyphenyl)pentanamide
71753597
InChI=1SC36H49NO4c123(91834(40)3725111328(141225)41277546827)30161731291510242126(38)192035(242)32(29)2233(39)36(3031)3h48111423242629333839H9101522H213H3(H3740)t23242629+3031+32+33+35+36m1s1
O(C@@H)1CC(C@)2((C@@H)(C1)CC(C@@H)1(C@@H)2C(C@H)(O)(C@)2((C@H)1CC(C@@H)2(C@@H)(CCC(=O)Nc1ccc(cc1)Oc1ccccc1)C)C)C
ZINC000072325052
ZINC72325052

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Available files

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