E-3030 TRIHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	2C22H22ClFNO5.Ca.3H2O
Molecular Weight	963.854
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.O.O.[Ca++].CC(C)O[C@@H](CC1=CC=CC(OC[C@H](F)COC2=CC=C(Cl)C=C2C#N)=C1)C([O-])=O.CC(C)O[C@@H](CC3=CC=CC(OC[C@H](F)COC4=CC=C(Cl)C=C4C#N)=C3)C([O-])=O

InChI

InChIKey=CSKKJQBSCJPQKZ-YTTQYYBFSA-L

InChI=1S/2C22H23ClFNO5.Ca.3H2O/c2*1-14(2)30-21(22(26)27)9-15-4-3-5-19(8-15)28-12-18(24)13-29-20-7-6-17(23)10-16(20)11-25;;;;/h2*3-8,10,14,18,21H,9,12-13H2,1-2H3,(H,26,27);;3*1H2/q;;+2;;;/p-2/t2*18-,21-;;;;/m00..../s1

HIDE SMILES / InChI

Molecular Formula	Ca
Molecular Weight	40.078
Charge	2
Count

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

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

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

Molecular Formula	C22H22ClFNO5
Molecular Weight	434.865
Charge	-1
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 11:28:05 GMT 2023` Edited by `admin` on `Sat Dec 16 11:28:05 GMT 2023`
Record UNII	H7SNV8966R
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

E-3030 TRIHYDRATE

Common Name

English

BENZENEPROPANOIC ACID, 3-((2S)-3-(4-CHLORO-2-CYANOPHENOXY)-2-FLUOROPROPOXY)-.ALPHA.-(1-METHYLETHOXY)-, CALCIUM SALT, TRIHYDRATE, (.ALPHA.S)-

Systematic Name

English

BENZENEPROPANOIC ACID, 3-((2S)-3-(4-CHLORO-2-CYANOPHENOXY)-2-FLUOROPROPOXY)-.ALPHA.-(1-METHYLETHOXY)-, CALCIUM SALT, HYDRATE (2:1:3), (.ALPHA.S)-

Systematic Name

English

Code System Code Type Description

FDA UNII

H7SNV8966R

Created by admin on Sat Dec 16 11:28:05 GMT 2023 , Edited by admin on Sat Dec 16 11:28:05 GMT 2023

PRIMARY

CAS

913722-78-8

Created by admin on Sat Dec 16 11:28:05 GMT 2023 , Edited by admin on Sat Dec 16 11:28:05 GMT 2023

PRIMARY

PUBCHEM

25033287

Created by admin on Sat Dec 16 11:28:05 GMT 2023 , Edited by admin on Sat Dec 16 11:28:05 GMT 2023

PRIMARY

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