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Vitas-M small molecule compound

(3alpha,5beta,7alpha,8xi,12alpha)-N-(1-benzylpiperidin-4-yl)-3,7,12-trihydroxycholan-24-amide

Catalog ID
STL538283
SMILES O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NC1CCN(CC1)Cc1ccccc1)C)C)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 C36H56N2O4 MW 580.85 g/mol Purity >90% as per NMR
InChI
InChI=1S/C36H56N2O4/c1-23(9-12-33(42)37-26-14-17-38(18-15-26)22-24-7-5-4-6-8-24)28-10-11-29-34-30(21-32(41)36(28,29)3)35(2)16-13-27(39)19-25(35)20-31(34)40/h4-8,23,25-32,34,39-41H,9-22H2,1-3H3,(H,37,42)/t23-,25+,27-,28-,29+,30+,31-,32+,34+,35+,36-/m1/s1
InChIKey
BBUYYEWFMUTOCX-XHQCMKAISA-N
Synonyms

(3alpha5beta7alpha8xi12alpha)N(1benzylpiperidin4yl)3712trihydroxycholan24amide
(4~(R))~(N)(1benzylpiperidin4yl)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)pentanamide
(R)N(1benzylpiperidin4yl)4((3R5S7R8R9S10S12S13R14S17R)3712trihydroxy1013dimethylhexadecahydro1Hcyclopenta(a)phenanthren17yl)pentanamide
71692316
InChI=1SC36H56N2O4c123(91233(42)3726141738(181526)22247546824)281011293430(2132(41)36(2829)3)35(2)161327(39)1925(35)2031(34)40h48232532343941H922H213H3(H3742)t2325+272829+30+3132+34+35+36m1s1
O(C@@H)1CC(C@)2((C@@H)(C1)C(C@H)((C@@H)1(C@@H)2C(C@H)(O)(C@)2((C@H)1CC(C@@H)2(C@@H)(CCC(=O)NC1CCN(CC1)Cc1ccccc1)C)C)O)C
ZINC000079188261
ZINC79188261

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Available files

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