Difluoro atorvastatin calcium salt

Details

Stereochemistry	ABSOLUTE
Molecular Formula	2C33H33F2N2O5.Ca
Molecular Weight	1191.323
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of Difluoro atorvastatin calcium salt

Structure Search

SMILES

[Ca++].CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC([O-])=O)C3=CC=C(F)C=C3)C4=CC=C(F)C=C4.CC(C)C5=C(C(=O)NC6=CC=CC=C6)C(=C(N5CC[C@@H](O)C[C@@H](O)CC([O-])=O)C7=CC=C(F)C=C7)C8=CC=C(F)C=C8

InChI

InChIKey=OMNNLAQUOIPKCS-MNSAWQCASA-L

InChI=1S/2C33H34F2N2O5.Ca/c2*1-20(2)31-30(33(42)36-25-6-4-3-5-7-25)29(21-8-12-23(34)13-9-21)32(22-10-14-24(35)15-11-22)37(31)17-16-26(38)18-27(39)19-28(40)41;/h2*3-15,20,26-27,38-39H,16-19H2,1-2H3,(H,36,42)(H,40,41);/q;;+2/p-2/t2*26-,27-;/m11./s1

HIDE SMILES / InChI

Molecular Formula	C33H33F2N2O5
Molecular Weight	575.6223
Charge	-1
Count

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

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

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 19:39:56 GMT 2025` Edited by `admin` on `Wed Apr 02 19:39:56 GMT 2025`
Record UNII	F26Y45PF42
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Atorvastatin Related Compound C

Preferred Name

English

Difluoro atorvastatin calcium salt

Common Name

English

Calcium (?R,?R)-2,3-bis(4-fluorophenyl)-?,?-dihydroxy-5-(1-methylethyl)-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoate (1:2)

Systematic Name

English

Calcium (3R,5R)-7-(2,3-bis(4-fluorophenyl)-5-isopropyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate

Systematic Name

English

1H-Pyrrole-1-heptanoic acid, 2,3-bis(4-fluorophenyl)-?,?-dihydroxy-5-(1-methylethyl)-4-[(phenylamino)carbonyl]-, calcium salt (2:1), (?R,?R)-

Systematic Name

English

Code System Code Type Description

CAS

693793-53-2

Created by admin on Wed Apr 02 19:39:56 GMT 2025 , Edited by admin on Wed Apr 02 19:39:56 GMT 2025

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PUBCHEM

88038664

Created by admin on Wed Apr 02 19:39:56 GMT 2025 , Edited by admin on Wed Apr 02 19:39:56 GMT 2025

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FDA UNII

F26Y45PF42

Created by admin on Wed Apr 02 19:39:56 GMT 2025 , Edited by admin on Wed Apr 02 19:39:56 GMT 2025

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Related Record Type Details


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Difluoro atorvastatin

PARENT -> SALT/SOLVATE

Amount: