L-649923 CALCIUM

Details

Stereochemistry	RACEMIC
Molecular Formula	2C25H31O6S.Ca
Molecular Weight	959.228
Optical Activity	( + / - )
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[Ca++].CCCC1=C(OCCCSC2=CC=C(C=C2)[C@H](O)[C@@H](C)CC([O-])=O)C=CC(C(C)=O)=C1O.CCCC3=C(OCCCSC4=CC=C(C=C4)[C@H](O)[C@@H](C)CC([O-])=O)C=CC(C(C)=O)=C3O

InChI

InChIKey=ATLDUXMMVUZHKW-JFCZGJHTSA-L

InChI=1S/2C25H32O6S.Ca/c2*1-4-6-21-22(12-11-20(17(3)26)25(21)30)31-13-5-14-32-19-9-7-18(8-10-19)24(29)16(2)15-23(27)28;/h2*7-12,16,24,29-30H,4-6,13-15H2,1-3H3,(H,27,28);/q;;+2/p-2/t2*16-,24+;/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	C25H31O6S
Molecular Weight	459.575
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 `Fri Dec 15 14:57:54 GMT 2023` Edited by `admin` on `Fri Dec 15 14:57:54 GMT 2023`
Record UNII	3R41AR5YY1
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

L-649923 CALCIUM

Common Name

English

BENZENEBUTANOIC ACID, 4-((3-(4-ACETYL-3-HYDROXY-2-PROPYLPHENOXY)PROPYL)THIO)-.GAMMA.-HYDROXY-.BETA.-METHYL-, CALCIUM SALT (2:1), (R*,S*)-

Systematic Name

English

Code System Code Type Description

FDA UNII

3R41AR5YY1

Created by admin on Fri Dec 15 14:57:54 GMT 2023 , Edited by admin on Fri Dec 15 14:57:54 GMT 2023

PRIMARY

CAS

115739-92-9

Created by admin on Fri Dec 15 14:57:54 GMT 2023 , Edited by admin on Fri Dec 15 14:57:54 GMT 2023

PRIMARY

PUBCHEM

101667771

Created by admin on Fri Dec 15 14:57:54 GMT 2023 , Edited by admin on Fri Dec 15 14:57:54 GMT 2023

PRIMARY

Related Record Type Details


					EX427F39XC

L-649923

PARENT -> SALT/SOLVATE