Calcium (3R,5S,E)-7-(4-(4-fluorophenyl)-2-{2-[4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidin-5-yl]-2-hydroxy-N-methylethylsulfonamido}-6-isopropylpyrimidin-5-yl)-3,5-dihydroxyhept-6-enoate salt (1:2)

Details

Stereochemistry	MIXED
Molecular Formula	2C38H45F2N6O9S2.Ca
Molecular Weight	1703.929
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 6
E/Z Centers	2
Charge	0

SHOW SMILES / InChI

Structure of Calcium (3R,5S,E)-7-(4-(4-fluorophenyl)-2-{2-[4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidin-5-yl]-2-hydroxy-N-methylethylsulfonamido}-6-isopropylpyrimidin-5-yl)-3,5-dihydroxyhept-6-enoate salt (1:2)

Structure Search

SMILES

[Ca++].CC(C)C1=C(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)C(=NC(=N1)N(C)S(=O)(=O)CC(O)C2=C(N=C(N=C2C3=CC=C(F)C=C3)N(C)S(C)(=O)=O)C(C)C)C4=CC=C(F)C=C4.CC(C)C5=C(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)C(=NC(=N5)N(C)S(=O)(=O)CC(O)C6=C(N=C(N=C6C7=CC=C(F)C=C7)N(C)S(C)(=O)=O)C(C)C)C8=CC=C(F)C=C8

InChI

InChIKey=GTNJRFRASPNTQH-JIDYJZCNSA-L

InChI=1S/2C38H46F2N6O9S2.Ca/c2*1-21(2)33-29(17-16-27(47)18-28(48)19-31(50)51)35(23-8-12-25(39)13-9-23)43-38(41-33)46(6)57(54,55)20-30(49)32-34(22(3)4)42-37(45(5)56(7,52)53)44-36(32)24-10-14-26(40)15-11-24;/h2*8-17,21-22,27-28,30,47-49H,18-20H2,1-7H3,(H,50,51);/q;;+2/p-2/b2*17-16+;/t2*27-,28-,30?;/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	C38H45F2N6O9S2
Molecular Weight	831.926
Charge	-1
Count

Stereochemistry	EPIMERIC
Additional Stereochemistry	No
Defined Stereocenters	2 / 3
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 00:38:00 GMT 2025` Edited by `admin` on `Wed Apr 02 00:38:00 GMT 2025`
Record UNII	Q3X3NV27UE
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ROSUVASTATIN CALCIUM RELATED COMPOUND B [USP RS]

Preferred Name

English

Calcium (3R,5S,E)-7-(4-(4-fluorophenyl)-2-{2-[4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidin-5-yl]-2-hydroxy-N-methylethylsulfonamido}-6-isopropylpyrimidin-5-yl)-3,5-dihydroxyhept-6-enoate salt (1:2)

Systematic Name

English

Code System Code Type Description

RS_ITEM_NUM

1606037

Created by admin on Wed Apr 02 00:38:00 GMT 2025 , Edited by admin on Wed Apr 02 00:38:00 GMT 2025

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FDA UNII

Q3X3NV27UE

Created by admin on Wed Apr 02 00:38:00 GMT 2025 , Edited by admin on Wed Apr 02 00:38:00 GMT 2025

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PUBCHEM

166177188

Created by admin on Wed Apr 02 00:38:00 GMT 2025 , Edited by admin on Wed Apr 02 00:38:00 GMT 2025

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Related Record Type Details


					7DWS9BK2LZ

(3R,5S,6E)-7-(4-(4-FLUOROPHENYL)-2-(((2-(4-(4-FLUOROPHENYL)-6-(1-METHYLETHYL)-2-(METHYL(METHYLSULFONYL)AMINO)PYRIMIDIN-5-YL)-2-HYDROXYETHYL)SULFONYL)(METHYL)AMINO)-6-(1-METHYLETHYL)PYRIMIDIN-5-YL)-3,5-DIHYDROXYHEPT-6-ENOIC ACID

PARENT -> SALT/SOLVATE

Amount: