(3S,5S)-Dihydroxy Simvastatin
Impurity reference standard
- CAS number
- 159143-77-8
- InChIKey
- MRCKOKWQDZYFLT-RWKWUWFSSA-N
- Molecular formula
- C25H40O7
- Molecular weight
- 452.58
- Exact mass
- 452.2774 Da
- Purity
- 95%+
- Appearance
- White to off-white solid
- Storage
- -20℃±5℃
About (3S,5S)-Dihydroxy Simvastatin
(3S,5S)-Dihydroxy Simvastatin is supplied as an analytical reference standard. It is registered under CAS number 159143-77-8.
The compound is characterised by its molecular formula C25H40O7 and a molecular weight of 452.58, with the two-dimensional structure shown above.
Computed from the structure, the compound has a monoisotopic mass of 452.2774 Da, a calculated LogP of 2.75, a topological polar surface area of 113.29 Ų. It presents 3 hydrogen-bond donors and 7 acceptors. The structure carries 9 defined stereocentres, which is relevant wherever a stereochemically defined standard is required. These values are commonly used to anticipate chromatographic retention and to plan ionisation conditions during method development.
Each pack ships with a certificate of analysis reporting purity of 95%+ together with the supporting analytical data — HNMR, MS and HPLC or GC traces — so the material can be released straight into your own QC workflow. Recommended storage: -20℃±5℃.
Available from stock in milligram to gram quantities; larger or custom synthesis requirements are quoted on request.
Calculated properties
Derived from the two-dimensional structure above using RDKit. Computed values describe the parent structure and are provided as a reference for method development — they are not measured data.
- LogP (Crippen)
- 2.75
- Topological polar surface area
- 113.29 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Rings
- 3
- Defined stereocentres
- 9
- Elemental composition
- C 66.35% · H 8.91% · O 24.75%
Frequently asked questions
What purity does (3S,5S)-Dihydroxy Simvastatin ship at?
(3S,5S)-Dihydroxy Simvastatin is supplied at 95%+, as stated on the certificate of analysis issued with each pack.
Does (3S,5S)-Dihydroxy Simvastatin come with a certificate of analysis?
Yes. Every pack ships with a certificate of analysis plus the supporting analytical data — HNMR, MS and HPLC or GC traces.
How is (3S,5S)-Dihydroxy Simvastatin uniquely identified?
The InChIKey MRCKOKWQDZYFLT-RWKWUWFSSA-N identifies the structure unambiguously, so it can be matched against your own registry or a public database.
Is a structure file available for (3S,5S)-Dihydroxy Simvastatin?
Yes. The two-dimensional structure is drawn on this page from the SMILES record, and the SMILES or a molfile can be supplied on request.
What pack sizes are available for (3S,5S)-Dihydroxy Simvastatin?
Standard packs run from milligram to gram quantities and ship from stock. Larger or custom synthesis requirements are quoted on request.
How should (3S,5S)-Dihydroxy Simvastatin be stored?
Recommended storage: -20℃±5℃.
Need this standard, or a related one?
Send the compound name, CAS number or a structure file — we confirm availability, pack size and lead time, usually within one business day.