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Vitas-M small molecule compound

methyl N-[(3alpha,5beta,7beta,8xi)-3,7-dihydroxy-24-oxocholan-24-yl]-L-methioninate

Catalog ID
STL536530
SMILES CSCC[C@@H](C(=O)OC)NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C[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 C30H51NO5S MW 537.80 g/mol Purity >90% as per NMR
InChI
InChI=1S/C30H51NO5S/c1-18(6-9-26(34)31-24(12-15-37-5)28(35)36-4)21-7-8-22-27-23(11-14-30(21,22)3)29(2)13-10-20(32)16-19(29)17-25(27)33/h18-25,27,32-33H,6-17H2,1-5H3,(H,31,34)/t18-,19+,20-,21-,22+,23+,24+,25+,27+,29+,30-/m1/s1
InChIKey
OSYVCJNCFAAWMT-HXINMKBCSA-N
Synonyms
1491146-46-3
(S)methyl2((R)4((3R5S7S8R9S10S13R14S17R)37dihydroxy1013dimethylhexadecahydro1Hcyclopenta(a)phenanthren17yl)pentanamido)4(methylthio)butanoate
1491146463
52994330
CSCC(C@@H)(C(=O)OC)NC(=O)CC(C@H)((C@H)1CC(C@@H)2(C@)1(C)CC(C@H)1(C@H)2(C@@H)(O)C(C@H)2(C@)1(C)CC(C@H)(C2)O)C
InChI=1SC30H51NO5Sc118(6926(34)3124(1215375)28(35)364)2178222723(111430(2122)3)29(2)131020(32)1619(29)1725(27)33h1825273233H617H215H3(H3134)t1819+202122+23+24+25+27+29+30m1s1
methyl(2~(S))2(((4~(R))4((3~(R)5~(S)7~(S)8~(R)9~(S)10~(S)13~(R)14~(S)17~(R))37dihydroxy1013dimethyl23456789111214151617tetradecahydro1~(H)cyclopenta(a)phenanthren17yl)pentanoyl)amino)4methylsulfanylbutanoate
methylN((3alpha5beta7beta8xi)37dihydroxy24oxocholan24yl)Lmethioninate
ZINC000070666126
ZINC70666126

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Available files

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