Atorvastatin calcium salt, (3S,5R)-

Details

Stereochemistry	ABSOLUTE
Molecular Formula	2C33H34FN2O5.Ca
Molecular Weight	1155.342
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of Atorvastatin calcium salt, (3S,5R)-

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=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=C(F)C=C7)C8=CC=CC=C8

InChI

InChIKey=FQCKMBLVYCEXJB-ZDYNVFCDSA-L

InChI=1S/2C33H35FN2O5.Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27+;/m11./s1

HIDE SMILES / InChI

Molecular Formula	C33H34FN2O5
Molecular Weight	557.6319
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 19:43:56 GMT 2025` Edited by `admin` on `Wed Apr 02 19:43:56 GMT 2025`
Record UNII	CH5DB6ZWH4
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(3S,5R)-Atorvastatin calcium salt

Preferred Name

English

Atorvastatin calcium salt, (3S,5R)-

Common Name

English

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

Systematic Name

English

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

Systematic Name

English

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

Systematic Name

English

Atorvastatin related compound B

Common Name

English

Code System Code Type Description

FDA UNII

CH5DB6ZWH4

Created by admin on Wed Apr 02 19:43:56 GMT 2025 , Edited by admin on Wed Apr 02 19:43:56 GMT 2025

PRIMARY

CAS

887196-25-0

Created by admin on Wed Apr 02 19:43:56 GMT 2025 , Edited by admin on Wed Apr 02 19:43:56 GMT 2025

PRIMARY

PUBCHEM

92135132

Created by admin on Wed Apr 02 19:43:56 GMT 2025 , Edited by admin on Wed Apr 02 19:43:56 GMT 2025

PRIMARY

Related Record Type Details


					W6MO59C0CE

ATORVASTATIN, (3S,5R)-

PARENT -> SALT/SOLVATE

Amount: