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Molecule
Simvastatin Ammonium Salt
CAS: 139893-43-9 · C25H43NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 139893-43-9
- Molecular Formula
- C25H43NO6
- Molecular Mass
- 453.62 g/mol
Identifiers
CAS Registry Number
139893-43-9
SMILES
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21.N
InChI Key
FFPDWNBTEIXJJF-OKDJMAGBSA-N
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
Names and Synonyms
- Simvastatin Ammonium Salt Common Name
- 1-Naphthaleneheptanoic acid, 8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-β,δ-dihydroxy-2,6-dimethyl-, ammonium salt (1:1), (βR,δR,1S,2S,6R,8S,8aR)- Synonym
- 1-Naphthaleneheptanoic acid, 8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-β,δ-dihydroxy-2,6-dimethyl-, monoammonium salt, [1S-[1α(βS*,δS*),2α,6β,8β,8aα]]- Synonym
- 1-Naphthaleneheptanoic acid, 8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-β,δ-dihydroxy-2,6-dimethyl-, monoammonium salt, (βR,δR,1S,2S,6R,8S,8aR)- Synonym
- Simvastatin acid ammonium salt Synonym
- Simvastatin ammonium salt Synonym
- Simvastatin carboxylic acid ammonium salt Synonym
- Ammonium simvastatin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 453.62 g/mol | CAS Common Chemistry |
| 453.62000000000023 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(O)CC(O)CCC1C(C=CC2=CC(C)CC(OC(=O)C(C)(C)CC)C21)C.N | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=FFPDWNBTEIXJJF-OKDJMAGBSA-N | CAS Common Chemistry |
| Name | Simvastatin ammonium salt | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 139.06 Ų | RDKit |
| LogP | 4.267700000000001 | RDKit |
| 4.2677 | RDKit | |
| Molar Refractivity | 124.23950000000009 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.76 | RDKit |
| Exact Mass | 453.30903809599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 453.62 g/mol. Edit any field — others recompute live.
