MAROPITANT CITRATE ANHYDROUS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C32H40N2O.C6H8O7
Molecular Weight	660.7963
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of MAROPITANT CITRATE ANHYDROUS

Structure Search

SMILES

OC(=O)CC(O)(CC(O)=O)C(O)=O.COC1=CC=C(C=C1CN[C@H]2C3CCN(CC3)[C@H]2C(C4=CC=CC=C4)C5=CC=CC=C5)C(C)(C)C

InChI

InChIKey=XDZPFSKCXRGRIO-PNXDLZEOSA-N

InChI=1S/C32H40N2O.C6H8O7/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t30-,31-;/m0./s1

HIDE SMILES / InChI

Molecular Formula	C6H8O7
Molecular Weight	192.1235
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C32H40N2O
Molecular Weight	468.6728
Charge	0
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 05:27:08 UTC 2023` Edited by `admin` on `Sat Dec 16 05:27:08 UTC 2023`
Record UNII	19364RWW06
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

MAROPITANT CITRATE ANHYDROUS

Common Name

English

(2S,3S)-N-(5-(1,1-DIMETHYLETHYL)-2-METHOXYBENZYL)-2-(DIPHENYLMETHYL)-1-AZABICYCLO(2.2.2)OCTAN-3-AMINE 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE (1:1)

Common Name

English

Code System Code Type Description

EPA CompTox

DTXSID20235458