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128173-53-5 | Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2S,3S)-, compd. with 4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (1:2)
CAS No: 128173-53-5 Catalog No: AG000XUH MDL No:
Product Description
Catalog Number:
AG000XUH
Chemical Name:
Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2S,3S)-, compd. with 4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (1:2)
CAS Number:
128173-53-5
Molecular Formula:
C60H64F2N4O12
Molecular Weight:
1071.1666
IUPAC Name:
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
InChI:
InChI=1S/2C20H23FN2O2.C20H18O8/c2*1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h2*4-9,12,24-25H,3,10-11,14H2,1-2H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t2*20-;15-,16-/m000/s1
InChI Key:
XADVDTANOZJZTP-XZWFXUMZSA-N
SMILES:
OC(=O)[C@H]([C@@H](C(=O)O)OC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C.OCc1cc(C#N)ccc1[C@@](c1ccc(cc1)F)(CCCN(C)C)O.OCc1cc(C#N)ccc1[C@@](c1ccc(cc1)F)(CCCN(C)C)O
EC Number:
603-261-4
UNII:
9NTH34FQ9R
Properties
Complexity:
989
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
1070.449g/mol
Formal Charge:
0
Heavy Atom Count:
78
Hydrogen Bond Acceptor Count:
18
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
1071.185g/mol
Monoisotopic Mass:
1070.449g/mol
Rotatable Bond Count:
23
Topological Polar Surface Area:
262A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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