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Vitas-M small molecule compound

methyl 4-{[(3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl]amino}benzoate

Catalog ID
STL538426
SMILES COC(=O)c1ccc(cc1)NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)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 C32H47NO5 MW 525.73 g/mol Purity >90% as per NMR
InChI
InChI=1S/C32H47NO5/c1-19(5-14-29(36)33-22-9-6-20(7-10-22)30(37)38-4)25-12-13-26-24-11-8-21-17-23(34)15-16-31(21,2)27(24)18-28(35)32(25,26)3/h6-7,9-10,19,21,23-28,34-35H,5,8,11-18H2,1-4H3,(H,33,36)/t19-,21-,23-,24+,25-,26+,27+,28+,31+,32-/m1/s1
InChIKey
XODBVFWNTMKOQO-UHRMBUEZSA-N
Synonyms

56723761
COC(=O)c1ccc(cc1)NC(=O)CC(C@H)((C@H)1CC(C@@H)2(C@)1(C)(C@@H)(O)C(C@H)1(C@H)2CC(C@H)2(C@)1(C)CC(C@H)(C2)O)C
InChI=1SC32H47NO5c119(51429(36)33229620(71022)30(37)384)2512132624118211723(34)151631(212)27(24)1828(35)32(2526)3h67910192123283435H581118H214H3(H3336)t19212324+2526+27+28+31+32m1s1
methyl4(((3alpha5beta12alpha)312dihydroxy24oxocholan24yl)amino)benzoate
methyl4(((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)benzoate
methyl4((R)4((3R5R8R9S10S12S13R14S17R)312dihydroxy1013dimethylhexadecahydro1Hcyclopenta(a)phenanthren17yl)pentanamido)benzoate
ZINC000070666308
ZINC70666308

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Available files

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