CITADIOL HEMI-BIS-4-TOLUOYL-D-TARTRATE, (S)-

Details

Stereochemistry	ABSOLUTE
Molecular Formula	2C20H23FN2O2.C20H18O8
Molecular Weight	1071.1666
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of CITADIOL HEMI-BIS-4-TOLUOYL-D-TARTRATE, (S)-

Structure Search

SMILES

CN(C)CCC[C@](O)(C1=CC=C(F)C=C1)C2=CC=C(C=C2CO)C#N.CN(C)CCC[C@](O)(C3=CC=C(F)C=C3)C4=CC=C(C=C4CO)C#N.CC5=CC=C(C=C5)C(=O)O[C@@H]([C@H](OC(=O)C6=CC=C(C)C=C6)C(O)=O)C(O)=O

InChI

InChIKey=XADVDTANOZJZTP-XZWFXUMZSA-N

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

HIDE SMILES / InChI

Molecular Formula	C20H18O8
Molecular Weight	386.3521
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	C20H23FN2O2
Molecular Weight	342.4072
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 23:15:09 GMT 2025` Edited by `admin` on `Mon Mar 31 23:15:09 GMT 2025`
Record UNII	9NTH34FQ9R
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CITADIOL HEMI-BIS-4-TOLUOYL-D-TARTRATE, (S)-

Common Name

English

ESCITALOPRAM RELATED COMPOUND A

Preferred Name

English

CITADIOL HEMIDTTA, (S,S,S)-

Common Name

English

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)

Systematic Name

English

ESCITALOPRAM RELATED COMPOUND A [USP-RS]

Common Name

English

Code System Code Type Description

RS_ITEM_NUM

1249417