Simvastatin ammonium salt

C₂₅H₄₃NO₆CAS 139893-43-9453.62 g/mol

Open in Covalent MOL file

Alcohol Alkene Carboxylic acid Ester

Properties

Molecular formula: C₂₅H₄₃NO₆
Molar mass: 453.62 g/mol
Exact mass: 453.3090 Da
logP: 4.27Crippen estimate
Polar surface area: 139.1 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 10
Stereocentres: S, R, S, S, R, R, Rin SMILES atom order

Hazards

Danger

H315 Causes skin irritation48.1% of notifiers
H318 Causes serious eye damage45.5% of notifiers
H351 Suspected of causing cancer53.2% of notifiers
H360 May damage fertility or the unborn child51.9% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure45.5% of notifiers
H412 Harmful to aquatic life with long lasting effects98.7% of notifiers

Aggregated from 77 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P264+P265, P270, P273, P280, P302+P352, P305+P354+P338, P317, P318, P319, P321, P332+P317, P362+P364, P405, P501

Identifiers

CAS 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

InChIKey

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

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)-
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]]-
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)-
Simvastatin acid ammonium salt
Simvastatin carboxylic acid ammonium salt
Ammonium simvastatin

Work with Simvastatin ammonium salt

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Simvastatin79902-63-972 % similar Pravastatin81093-37-056 % similar Lovastatin sodium salt75225-50-252 % similar Lovastatin75330-75-549 % similar Pravastatin sodium81131-70-643 % similar Mevastatin73573-88-336 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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