Defluoro atorvastatin calcium

Details

Stereochemistry	ABSOLUTE
Molecular Formula	2C33H35N2O5.Ca
Molecular Weight	1119.361
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of Defluoro atorvastatin calcium

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=CC=C3)C4=CC=CC=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=CC=C7)C8=CC=CC=C8

InChI

InChIKey=ILJBDHBNPXANQZ-MNSAWQCASA-L

InChI=1S/2C33H36N2O5.Ca/c2*1-22(2)31-30(33(40)34-25-16-10-5-11-17-25)29(23-12-6-3-7-13-23)32(24-14-8-4-9-15-24)35(31)19-18-26(36)20-27(37)21-28(38)39;/h2*3-17,22,26-27,36-37H,18-21H2,1-2H3,(H,34,40)(H,38,39);/q;;+2/p-2/t2*26-,27-;/m11./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	C33H35N2O5
Molecular Weight	539.6414
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 `Wed Apr 02 21:23:36 GMT 2025` Edited by `admin` on `Wed Apr 02 21:23:36 GMT 2025`
Record UNII	M5BL8F2YW6
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Defluoro atorvastatin calcium

Common Name

English

Atorvastatin EP impurity A

Preferred Name

English

Atorvastatin Related Compound A

Common Name

English

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

Systematic Name

English

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

Systematic Name

English

Calcium (3R,5R)-7-[2-isopropyl-4,5-diphenyl-3-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate (1:2)

Systematic Name

English

Defluoro atorvastatin calcium salt

Common Name

English

Atorvastatin USP related compound A

Common Name

English

Code System Code Type Description

PUBCHEM

92135123

Created by admin on Wed Apr 02 21:23:36 GMT 2025 , Edited by admin on Wed Apr 02 21:23:36 GMT 2025

PRIMARY

CAS

433289-83-9

Created by admin on Wed Apr 02 21:23:36 GMT 2025 , Edited by admin on Wed Apr 02 21:23:36 GMT 2025

PRIMARY

FDA UNII

M5BL8F2YW6

Created by admin on Wed Apr 02 21:23:36 GMT 2025 , Edited by admin on Wed Apr 02 21:23:36 GMT 2025

PRIMARY

Related Record Type Details


					831WX29C91

DESFLUOROATORVASTATIN

PARENT -> SALT/SOLVATE

Amount: