ATORVASTATIN CALCIUM PROPYLENE GLYCOL SOLVATE

Details

Stereochemistry	EPIMERIC
Molecular Formula	2C33H34FN2O5.C3H8O2.Ca
Molecular Weight	1231.436
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ATORVASTATIN CALCIUM PROPYLENE GLYCOL SOLVATE

Structure Search

SMILES

[Ca++].CC(O)CO.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=KNMXZASRMVGUNA-SVWYKLQNSA-L

InChI=1S/2C33H35FN2O5.C3H8O2.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;1-3(5)2-4;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);3-5H,2H2,1H3;/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	C33H35FN2O5
Molecular Weight	558.6398
Charge	0
Count

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

Molecular Formula	C3H6O2
Molecular Weight	74.0785
Charge	-2
Count

Stereochemistry	RACEMIC
Additional Stereochemistry	No
Defined Stereocenters	0 / 1
E/Z Centers	0
Optical Activity	( + / - )

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 03:28:00 UTC 2023` Edited by `admin` on `Sat Dec 16 03:28:00 UTC 2023`
Record UNII	YRZ789OWMI
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ATORVASTATIN CALCIUM PROPYLENE GLYCOL SOLVATE

Common Name

English

Atorvastatin calcium propylene glycol solvate [WHO-DD]

Common Name

English

CALCIUM BIS((3R,5R)-7-(3-(ANILINOCARBONYL)-5-(4-FLUOROPHENYL)-2-ISOPROPYL-4-PHENYL-1H-PYRROL-1-YL)-3,5-DIHYDROXYHEPTANOATE) PROPYLENE GLYCOL SOLVATE

Common Name

English

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

Common Name

English

Code System Code Type Description

EPA CompTox

DTXSID10146226