ATORVASTATIN CALCIUM TRIHYDRATE

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	2C33H34FN2O5.Ca.3H2O
Molecular Weight	1209.388
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ATORVASTATIN CALCIUM TRIHYDRATE

Structure Search

SMILES

O.O.O.[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=SHZPNDRIDUBNMH-NIJVSVLQSA-L

InChI=1S/2C33H35FN2O5.Ca.3H2O/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);;3*1H2/q;;+2;;;/p-2/t2*26-,27-;;;;/m11..../s1

HIDE SMILES / InChI

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	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 `Fri Dec 15 15:31:22 UTC 2023` Edited by `admin` on `Fri Dec 15 15:31:22 UTC 2023`
Record UNII	48A5M73Z4Q
Record Status	`Validated (UNII)`
Record Version

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Related Record	Type

Name

Type

Language

ATORVASTATIN CALCIUM TRIHYDRATE

Common Name

English

ATORVASTATIN CALCIUM [USP MONOGRAPH]

Common Name

English

SORTIS

Brand Name

English

ATORVASTATIN CALCIUM HYDRATE

Common Name

English

CI-981

Code

English

TOTALIP

Brand Name

English

ATORVASTATIN CALCIUM [VANDF]

Common Name

English

LIPITOR

Brand Name

English

ATORVASTATIN CALCIUM

Common Name

English

ATORVASTATIN CALCIUM TRIHYDRATE [EP MONOGRAPH]

Common Name

English

ATORVASTATIN CALCIUM SALT TRIHYDRATE [MI]

Common Name

English

1H-PYRROLE-1-HEPTANOIC ACID, 2-(4 FLUOROPHENYL)-.BETA.,.DELTA.-DIHYDROXY-5-(1-METHYLETHYL)-3-PHENYL-4-((PHENYLAMINO)CARBONYL)-, CALCIUM SALT, HYDRATE(2:1:3), (.BETA.R,.DELTA.R)-

Systematic Name

English

TORVAST

Brand Name

English

Atorvastatin calcium trihydrate [WHO-DD]

Common Name

English

ATORVASTATIN CALCIUM HYDRATE [JAN]

Common Name

English

ATORVASTATIN CALCIUM [USP-RS]

Common Name

English

ATORVASTATIN CALCIUM TRIHYDRATE [EP IMPURITY]

Common Name

English

1H-PYRROLE-1-HEPTANOIC ACID, 2-(4-FLUOROPHENYL)-B,D-DIHYDROXY-5-(1-METHYLETHYL)-3-PHENYL-4-((PHENYLAMINO)CARBONYL)-, CALCIUM SALT (2:1), (R-(R*,R*))-, TRIHYDRATE

Systematic Name

English

ATORVASTATIN CALCIUM COMPONENT OF CADUET

Brand Name

English

ATORVALIQ

Brand Name

English

ATORVASTATIN (AS CALCIUM)

Common Name

English

ATORVASTATIN CALCIUM [ORANGE BOOK]

Common Name

English

Ocustatin component atorvastatin calcium trihydrate

Common Name

English

ATORVASTATIN CALCIUM [USAN]

Common Name

English

Classification Tree Code System Code

NCI_THESAURUS

C1655

Created by admin on Fri Dec 15 15:31:22 UTC 2023 , Edited by admin on Fri Dec 15 15:31:22 UTC 2023

Code System Code Type Description

CAS

344423-98-9

Created by admin on Fri Dec 15 15:31:22 UTC 2023 , Edited by admin on Fri Dec 15 15:31:22 UTC 2023

PRIMARY

RXCUI

1297766

Created by admin on Fri Dec 15 15:31:22 UTC 2023 , Edited by admin on Fri Dec 15 15:31:22 UTC 2023

PRIMARY

EVMPD

SUB12958MIG

Created by admin on Fri Dec 15 15:31:22 UTC 2023 , Edited by admin on Fri Dec 15 15:31:22 UTC 2023

PRIMARY

ChEMBL

CHEMBL1487

Created by admin on Fri Dec 15 15:31:22 UTC 2023 , Edited by admin on Fri Dec 15 15:31:22 UTC 2023

PRIMARY

DAILYMED

48A5M73Z4Q

Created by admin on Fri Dec 15 15:31:22 UTC 2023 , Edited by admin on Fri Dec 15 15:31:22 UTC 2023

PRIMARY

SMS_ID

100000091257

Created by admin on Fri Dec 15 15:31:22 UTC 2023 , Edited by admin on Fri Dec 15 15:31:22 UTC 2023

PRIMARY

CHEBI

50686

Created by admin on Fri Dec 15 15:31:22 UTC 2023 , Edited by admin on Fri Dec 15 15:31:22 UTC 2023

PRIMARY

EVMPD

SUB26255

Created by admin on Fri Dec 15 15:31:22 UTC 2023 , Edited by admin on Fri Dec 15 15:31:22 UTC 2023

PRIMARY

EPA CompTox

DTXSID50110042

Created by admin on Fri Dec 15 15:31:22 UTC 2023 , Edited by admin on Fri Dec 15 15:31:22 UTC 2023

PRIMARY

DRUG BANK

DBSALT000011

Created by admin on Fri Dec 15 15:31:22 UTC 2023 , Edited by admin on Fri Dec 15 15:31:22 UTC 2023

PRIMARY

RS_ITEM_NUM

1044516

Created by admin on Fri Dec 15 15:31:22 UTC 2023 , Edited by admin on Fri Dec 15 15:31:22 UTC 2023

PRIMARY

RXCUI

83366

Created by admin on Fri Dec 15 15:31:22 UTC 2023 , Edited by admin on Fri Dec 15 15:31:22 UTC 2023

ALTERNATIVE

FDA UNII

48A5M73Z4Q

Created by admin on Fri Dec 15 15:31:22 UTC 2023 , Edited by admin on Fri Dec 15 15:31:22 UTC 2023

PRIMARY

EVMPD

SUB25768

Created by admin on Fri Dec 15 15:31:22 UTC 2023 , Edited by admin on Fri Dec 15 15:31:22 UTC 2023

PRIMARY

USAN

FF-77

Created by admin on Fri Dec 15 15:31:22 UTC 2023 , Edited by admin on Fri Dec 15 15:31:22 UTC 2023

PRIMARY

CHEBI

2911

Created by admin on Fri Dec 15 15:31:22 UTC 2023 , Edited by admin on Fri Dec 15 15:31:22 UTC 2023

PRIMARY

NCI_THESAURUS

C28837

Created by admin on Fri Dec 15 15:31:22 UTC 2023 , Edited by admin on Fri Dec 15 15:31:22 UTC 2023

PRIMARY

PUBCHEM

656846

Created by admin on Fri Dec 15 15:31:22 UTC 2023 , Edited by admin on Fri Dec 15 15:31:22 UTC 2023

PRIMARY

MERCK INDEX

m2125

Created by admin on Fri Dec 15 15:31:22 UTC 2023 , Edited by admin on Fri Dec 15 15:31:22 UTC 2023

PRIMARY

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					36TN91XZ0V

ATORVASTATIN, (±)-

RACEMATE -> ENANTIOMER

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ATORVASTATIN CALCIUM (TRIHYDRATE)

SUB_CONCEPT->SUBSTANCE

Amount:


					C0GEJ5QCSO

ATORVASTATIN CALCIUM ANHYDROUS

ANHYDROUS->SOLVATE

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					A0JWA85V8F

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(3R,5S)-ATORVASTATIN

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DESFLUOROATORVASTATIN

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Interaction Type:

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Qualification:

USP

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					PE665J9JLG

(3R,5R)-7-[5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-(propan-2-yl)-2,3-dihydro-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid

IMPURITY -> PARENT

Amount:


					RYW6GR2YSQ

ETHYL (4R,6R)-6-(2-(2-(4-FLUOROPHENYL)-5-(1-METHYLETHYL)-3-PHENYL-4-((PHENYLAMINO)CARBONYL)-1H-PYRROL-1-YL)ETHYL)-2,2-DIMETHYL-1,3-DIOXANE-4-ACETATE

IMPURITY -> PARENT

Amount:


					4P52UK6TGT

ATORVASTATIN ACETONIDE

IMPURITY -> PARENT

Amount:


					NM4ME645TL

(3R,5R)-7-(((3R,5R)-7-(2-(4-FLUOROPHENYL)-5-(1-METHYLETHYL)-3-PHENYL-4-(PHENYLCARBAMOYL)-1H-PYRROL-1-YL)-3,5-DIHYDROXYHEPTANOYL)AMINO)-3,5-DIHYDROXYHEPTANOIC ACID

IMPURITY -> PARENT

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Qualification:

USP

Amount:


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ATORVASTATIN, (3R,5S)-REL-

IMPURITY -> PARENT

Amount:


					EQT8KV5V2M

(5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-5-hydroxy-3-oxoheptanoic acid

IMPURITY -> PARENT

Amount:


					U2H272PQ8B

ENT-ATORVASTATIN

IMPURITY -> PARENT

Amount:


					8CCX4AU9T3

(2E,5S)-7-(2-(4-FLUOROPHENYL)-5-(1-METHYLETHYL)-3-PHENYL-4-((PHENYLAMINO)CARBONYL)-1H-PYRROL-1-YL)-5-HYDROXY-2-HEPTENOIC ACID

IMPURITY -> PARENT

Interaction Type:

CHROMATOGRAPHIC PURITY (HPLC/UV)

Qualification:

USP

Amount:


					W6MO59C0CE

ATORVASTATIN, (3S,5R)-

IMPURITY -> PARENT

Interaction Type:

CHROMATOGRAPHIC PURITY (HPLC/UV)

Qualification:

USP

Amount:

Related Record Type Details


					A0JWA85V8F

ACTIVE MOIETY

Amount: