4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-fluoranyl-2-[1,1,2,2,2-pentakis(fluoranyl)ethyl]-1,5-benzothiazepine

SpectraBase Compound ID	LKA4z3cp06Y
InChI	InChI=1S/C26H23F6NO4S/c1-24(2)36-21-20(34-13-14-8-4-3-5-9-14)17(35-23(21)37-24)12-16-19(27)22(25(28,29)26(30,31)32)38-18-11-7-6-10-15(18)33-16/h3-11,17,20-21,23H,12-13H2,1-2H3/t17-,20+,21-,23-/m1/s1
InChIKey	VJFGXBKIMJCAKU-WJBHACNQSA-N Google Search
Mol Weight	559.52 g/mol
Molecular Formula	C26H23F6NO4S
Exact Mass	559.125198 g/mol

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SpectraBase Spectrum ID	BBsGB1ex0wP
Name	4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-fluoranyl-2-[1,1,2,2,2-pentakis(fluoranyl)ethyl]-1,5-benzothiazepine
Comments	Less than 3 mono-isotopic peaks
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C26H23F6NO4S
InChI	InChI=1S/C26H23F6NO4S/c1-24(2)36-21-20(34-13-14-8-4-3-5-9-14)17(35-23(21)37-24)12-16-19(27)22(25(28,29)26(30,31)32)38-18-11-7-6-10-15(18)33-16/h3-11,17,20-21,23H,12-13H2,1-2H3/t17-,20+,21-,23-/m1/s1
InChIKey	VJFGXBKIMJCAKU-WJBHACNQSA-N
Molecular Weight	559.523 g/mol
SMILES	C1(C(C(F)(F)F)(F)F)=C(C(=Nc2c(S1)cccc2)C[C@@]1([C@@]([C@]2(OC(O[C@]2(O1)[H])(C)C)[H])(OCc1ccccc1)[H])[H])F
SPLASH	splash10-03di-0009020000-70710d16d916e6e814f3
Source of Spectrum	K1-2004-1450-7
Synonyms	4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-fluoro-2-(1,1,2,2,2-pentafluoroethyl)-1,5-benzothiazepine 4-[[(3aR,5R,6S,6aR)-6-benzoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-fluoro-2-(1,1,2,2,2-pentafluoroethyl)-1,5-benzothiazepine 4-[[(3aR,5R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-fluoro-2-(1,1,2,2,2-pentafluoroethyl)-1,5-benzothiazepine
Wiley ID	1560606