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Also known as: 128173-53-5, Escitalopram related compound a, Citadiol hemidtta, (s,s,s)-, 9nth34fq9r, (2s,3s)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4-[(1s)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile, (s)-4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile di-p-tolu
Molecular Formula
C60H64F2N4O12
Molecular Weight
1071.2  g/mol
InChI Key
XADVDTANOZJZTP-XZWFXUMZSA-N
FDA UNII
9NTH34FQ9R

CAS 128173-53-5
1 2D Structure

CAS 128173-53-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
2.1.2 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
2.1.3 InChI Key
XADVDTANOZJZTP-XZWFXUMZSA-N
2.1.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O.CN(C)CCCC(C1=CC=C(C=C1)F)(C2=C(C=C(C=C2)C#N)CO)O.CN(C)CCCC(C1=CC=C(C=C1)F)(C2=C(C=C(C=C2)C#N)CO)O
2.1.5 Isomeric SMILES
CC1=CC=C(C=C1)C(=O)O[C@@H]([C@@H](C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O.CN(C)CCC[C@](C1=CC=C(C=C1)F)(C2=C(C=C(C=C2)C#N)CO)O.CN(C)CCC[C@](C1=CC=C(C=C1)F)(C2=C(C=C(C=C2)C#N)CO)O
2.2 Other Identifiers
2.2.1 UNII
9NTH34FQ9R
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 128173-53-5

2. Escitalopram Related Compound A

3. Citadiol Hemidtta, (s,s,s)-

4. 9nth34fq9r

5. (2s,3s)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic Acid;4-[(1s)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile

6. (s)-4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile Di-p-tolu

7. 4-[(1s)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile Hemi-(+)-di-p-toluoyltartrate

8. Unii-9nth34fq9r

9. Dtxsid70704881

10. Akos025402256

11. Ac-6936

12. (s)-citadiol Hemi-bis-4-toluoyl-d-tartrate

13. Escitalopram Related Compound A [usp-rs]

14. J-513493

15. Q27272798

16. 4-{4-(dimethylamino)-[(4''-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)}benzonitrile

17. (-)-4-(4-dimethylamino)-1-(4-fluorophenyl)-1-(hydroxybuty)-3-hydroxymethyl)-benzonitrile,hemi D-(+)-di-p-toloyltartaric Acid Salt

18. (2s,3s)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic Acid--4-[(1s)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (1/2)

19. 4-(4-dimethylamino)-1-(4-fluorophenyl)-1-(hydroxy-buty)-3-hydroxymethyl)-benzonitrile Hemi D-(+)-di-p-toloyltartaric Acid Salt

2.4 Create Date
2011-11-16
3 Chemical and Physical Properties
Molecular Weight 1071.2 g/mol
Molecular Formula C60H64F2N4O12
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count23
Exact Mass1070.44887981 g/mol
Monoisotopic Mass1070.44887981 g/mol
Topological Polar Surface Area262 Ų
Heavy Atom Count78
Formal Charge0
Complexity989
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3

BUILDING BLOCK

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