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3-[dimethyl(3-{[(3alpha,7alpha,8xi,9xi,12alpha,14xi)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)ammonio]-2-hydroxypropane-1-sulfonate

Catalog ID
STL562251
SMILES OC(CS(=O)(=O)[O-])C[N+](CCCNC(=O)CC[C@H]([C@H]1CCC2[C@]1(C)[C@@H](O)CC1C2[C@H](O)CC2[C@]1(C)CC[C@H](C2)O)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 C32H58N2O8S MW 630.89 g/mol Purity >90% as per NMR
InChI
InChI=1S/C32H58N2O8S/c1-20(7-10-29(39)33-13-6-14-34(4,5)18-23(36)19-43(40,41)42)24-8-9-25-30-26(17-28(38)32(24,25)3)31(2)12-11-22(35)15-21(31)16-27(30)37/h20-28,30,35-38H,6-19H2,1-5H3,(H-,33,39,40,41,42)/t20-,21?,22-,23?,24-,25?,26?,27-,28+,30?,31+,32-/m1
InChIKey
GUQQBLRVXOUDTN-NNLCMQIJSA-N
Synonyms

145705471
3(dimethyl(3(((3alpha7alpha8xi9xi12alpha14xi)3712trihydroxy24oxocholan24yl)amino)propyl)ammonio)2hydroxypropane1sulfonate
3(dimethyl(3(((4R)4((3R7R10S12S13R17R)3712trihydroxy1013dimethyl23456789111214151617tetradecahydro1Hcyclopenta(a)phenanthren17yl)pentanoyl)amino)propyl)azaniumyl)2hydroxypropane1sulfonate
3(dimethyl(3((4R)4((3R7R8R9S10S12S13R14S17R)3712trihydroxy1013dimethylhexadecahydro1Hcyclopenta(a)phenanthren17yl)pentanamido)propyl)ammonio)2hydroxypropane1sulfonate
InChI=1SC32H58N2O8Sc120(71029(39)331361434(45)1823(36)1943(4041)42)2489253026(1728(38)32(2425)3)31(2)121122(35)1521(31)1627(30)37h2028303538H619H215H3(H3339404142)t2021?2223?2425?26?2728+30?31+32m1s1
OC(CS(=O)(=O)(O))C(N+)(CCCNC(=O)CC(C@H)((C@H)1CC(C@@H)2(C@)1(C)(C@@H)(O)C(C@H)1(C@H)2(C@H)(O)CC2(C@)1(C)CC(C@H)(C2)O)C)(C)C
ZINC000242495951
ZINC000253503907

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Available files

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