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Vitas-M small molecule compound

(3alpha,5beta,7alpha,8xi,12alpha)-N-[4-(acetylamino)phenyl]-3,7,12-trihydroxycholan-24-amide

Catalog ID
STL536497
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)Nc1ccc(cc1)NC(=O)C)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 C32H48N2O5 MW 540.74 g/mol Purity >90% as per NMR
InChI
InChI=1S/C32H48N2O5/c1-18(5-12-29(39)34-22-8-6-21(7-9-22)33-19(2)35)24-10-11-25-30-26(17-28(38)32(24,25)4)31(3)14-13-23(36)15-20(31)16-27(30)37/h6-9,18,20,23-28,30,36-38H,5,10-17H2,1-4H3,(H,33,35)(H,34,39)/t18-,20+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s
InChIKey
JUCFOMBAZKCWTF-DBUMTQGESA-N
Synonyms

(3alpha5beta7alpha8xi12alpha)N(4(acetylamino)phenyl)3712trihydroxycholan24amide
(4~(R))~(N)(4acetamidophenyl)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(4acetamidophenyl)4((3R5S7R8R9S10S12S13R14S17R)3712trihydroxy1013dimethylhexadecahydro1Hcyclopenta(a)phenanthren17yl)pentanamide
56723773
InChI=1SC32H48N2O5c118(51229(39)34228621(7922)3319(2)35)241011253026(1728(38)32(2425)4)31(3)141323(36)1520(31)1627(30)37h6918202328303638H51017H214H3(H3335)(H3439)t1820+232425+26+2728+30+31+32m1s1
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)Nc1ccc(cc1)NC(=O)C)C)C)O)C
ZINC000070666327
ZINC70666327

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Available files

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