U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula 2C24H28NO5.2C24H27N5O3.6Na.5H2O
Molecular Weight 1915.9864
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of SACUBITRIL VALSARTAN SODIUM HYDRATE

SMILES

O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC([O-])=O.CCOC(=O)[C@H](C)C[C@@H](CC3=CC=C(C=C3)C4=CC=CC=C4)NC(=O)CCC([O-])=O.CCCCC(=O)N(CC5=CC=C(C=C5)C6=C(C=CC=C6)C7=NN=N[N-]7)[C@@H](C(C)C)C([O-])=O.CCCCC(=O)N(CC8=CC=C(C=C8)C9=C(C=CC=C9)C%10=NN=N[N-]%10)[C@@H](C(C)C)C([O-])=O

InChI

InChIKey=ZASXKEGREHRXDL-CAWNUZPDSA-H
InChI=1S/2C24H29N5O3.2C24H29NO5.6Na.5H2O/c2*1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23;2*1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19;;;;;;;;;;;/h2*6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H2,25,26,27,28,31,32);2*4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28);;;;;;;5*1H2/q;;;;6*+1;;;;;/p-6/t2*22-;2*17-,21+;;;;;;;;;;;/m0011.........../s1

HIDE SMILES / InChI

Molecular Formula Na
Molecular Weight 22.9898
Charge 1
Count
MOL RATIO 6 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula HO
Molecular Weight 17.0073
Charge -1
Count
MOL RATIO 5 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C24H29NO5
Molecular Weight 411.4908
Charge 0
Count
MOL RATIO 2 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula C24H29N5O3
Molecular Weight 435.5188
Charge 0
Count
MOL RATIO 2 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
WB8FT61183
Record Status Validated (UNII)
Record Version