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Vitas-M small molecule compound

(3alpha,5beta,7alpha,8xi,12alpha)-N-benzyl-3,7,12-trihydroxycholan-24-amide

Catalog ID
STL538335
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)NCc1ccccc1)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 C31H47NO4 MW 497.72 g/mol Purity >90% as per NMR
InChI
InChI=1S/C31H47NO4/c1-19(9-12-28(36)32-18-20-7-5-4-6-8-20)23-10-11-24-29-25(17-27(35)31(23,24)3)30(2)14-13-22(33)15-21(30)16-26(29)34/h4-8,19,21-27,29,33-35H,9-18H2,1-3H3,(H,32,36)/t19-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1
InChIKey
DRESLENCCSHVNH-WTZIRUNOSA-N
Synonyms
86678-86-6
(3alpha5beta7alpha8xi12alpha)Nbenzyl3712trihydroxycholan24amide
(4~(R))~(N)benzyl4((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)Nbenzyl4((3R5S7R8R9S10S12S13R14S17R)3712trihydroxy1013dimethylhexadecahydro1Hcyclopenta(a)phenanthren17yl)pentanamide
3ALPHA7ALPHA12ALPHATRIHYDROXYNBENZYL5BETACHOLAN24AMIDE
71692073
86678866
InChI=1SC31H47NO4c119(91228(36)3218207546820)231011242925(1727(35)31(2324)3)30(2)141322(33)1521(30)1626(29)34h48192127293335H918H213H3(H3236)t1921+222324+25+2627+29+30+31m1s1
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)NCc1ccccc1)C)C)O)C
ZINC000072325572
ZINC72325572

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Available files

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