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Vitas-M small molecule compound

(3alpha,5beta,12alpha)-N-(4-carbamoylphenyl)-3,12-dihydroxycholan-24-amide

Catalog ID
STL538416
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)C(=O)N)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 C31H46N2O4 MW 510.72 g/mol Purity >90% as per NMR
InChI
InChI=1S/C31H46N2O4/c1-18(4-13-28(36)33-21-8-5-19(6-9-21)29(32)37)24-11-12-25-23-10-7-20-16-22(34)14-15-30(20,2)26(23)17-27(35)31(24,25)3/h5-6,8-9,18,20,22-27,34-35H,4,7,10-17H2,1-3H3,(H2,32,37)(H,33,36)/t18-,20-,22-,23+,24-,25+,26+,27+,30+,31-/m1/s1
InChIKey
HHOZGWKBRRDMCD-LKBXJJDUSA-N
Synonyms

(3alpha5beta12alpha)N(4carbamoylphenyl)312dihydroxycholan24amide
4(((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)pentanoyl)amino)benzamide
4((R)4((3R5R8R9S10S12S13R14S17R)312dihydroxy1013dimethylhexadecahydro1Hcyclopenta(a)phenanthren17yl)pentanamido)benzamide
71692208
InChI=1SC31H46N2O4c118(41328(36)33218519(6921)29(32)37)2411122523107201622(34)141530(202)26(23)1727(35)31(2425)3h5689182022273435H471017H213H3(H23237)(H3336)t18202223+2425+26+27+30+31m1s1
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)C(=O)N)C)C)C
ZINC000072325905
ZINC72325905

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Available files

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