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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Simvastatin ammonium salt, 139893-43-9, Simvastatin hydroxy acid ammonium salt, (3s,5s)-simvastatin hydroxy acid ammonium salt, 1-naphthaleneheptanoic acid, 8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-beta,delta-dihydroxy-2,6-dimethyl-, ammonium salt (1:1), (betar,deltar,1s,2s,6r,8s,8ar)-, (3r,5r)-7-[(1s,2s,6r,8s,8ar)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid ammonium salt (tenivastatin ammonium salt)

Molecular Formula

C₂₅H₄₃NO₆

Molecular Weight

453.6 g/mol

InChI Key

FFPDWNBTEIXJJF-OKDJMAGBSA-N

1 2D Structure

Mls006010119

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid;azane

2.1.2 InChI

InChI=1S/C25H40O6.H3N/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29;/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29);1H3/t15-,16-,18+,19+,20-,21-,23-;/m0./s1

2.1.3 InChI Key

FFPDWNBTEIXJJF-OKDJMAGBSA-N

2.1.4 Canonical SMILES

CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C.N

2.1.5 Isomeric SMILES

CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)C.N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Simvastatin Ammonium Salt

2. 139893-43-9

3. Simvastatin Hydroxy Acid Ammonium Salt

4. (3s,5s)-simvastatin Hydroxy Acid Ammonium Salt

5. 1-naphthaleneheptanoic Acid, 8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-beta,delta-dihydroxy-2,6-dimethyl-, Ammonium Salt (1:1), (betar,deltar,1s,2s,6r,8s,8ar)-

6. (3r,5r)-7-[(1s,2s,6r,8s,8ar)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic Acid Ammonium Salt (tenivastatin Ammonium Salt)

7. Tenivastatin Ammonium Salt

8. Mls006010119

9. Akos025149640

10. Smr004701253

11. Q27266499

12. (3r,5r)-7-((1s,2s,6r,8s,8ar)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)-3,5-dihydroxyheptanoic Acid, Ammonia Salt

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₄₃NO₆
Molecular Weight	453.6 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	11
Exact Mass	453.30903809 g/mol
Monoisotopic Mass	453.30903809 g/mol
Topological Polar Surface Area	105 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	694
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2