C[C@H](CCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.C[N+](C)(C)Cc1ccccc1

Nombre: benzyltrimethylammonium 1,1,3,3,3-pentafluoro-2-(3,7,12-trioxocholanoyloxy)-1-propanesulfonate

IUPAC: benzyl(trimethyl)azanium;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate

SMILES:

C[C@H](CCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.C[N+](C)(C)Cc1ccccc1

Canonical SMILES: CC(CCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C.C[N+](C)(C)CC1=CC=CC=C1

Fórmula molecular: C37H50F5NO8S

Masa molecular: 763.90

InChIKey: KWJXGXHGSDZAOS-COGSGRKTSA-M

InChI:

InChI=1S/C27H35F5O8S.C10H16N/c1-13(4-7-21(36)40-23(26(28,29)30)27(31,32)41(37,38)39)16-5-6-17-22-18(12-20(35)25(16,17)3)24(2)9-8-15(33)10-14(24)11-19(22)34;1-11(2,3)9-10-7-5-4-6-8-10/h13-14,16-18,22-23H,4-12H2,1-3H3,(H,37,38,39);4-8H,9H2,1-3H3/q;+1/p-1/t13-,14?,16-,17+,18+,22+,23?,24+,25-;/m1./s1

PubChem CID: 86664299 →

Sinónimos

benzyltrimethylammonium 1,1,3,3,3-pentafluoro-2-(3,7,12-trioxocholanoyloxy)-1-propanesulfonateSCHEMBL2131317

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