Calcipotriol-D4
Impurity reference standard
- CAS number
- 112965-21-6 (non-labelled)
- InChIKey
- LWQQLNNNIPYSNX-DIBUCSFBSA-N
- Molecular formula
- C27H36D4O3
- Molecular weight
- 416.63
- Exact mass
- 416.3229 Da
- Purity
- 95%+
- Storage
- -80±5℃
About Calcipotriol-D4
Calcipotriol-D4 is supplied as an analytical reference standard. It is registered under CAS number 112965-21-6.
The compound is characterised by its molecular formula C27H36D4O3 and a molecular weight of 416.63, with the two-dimensional structure shown above.
Computed from the structure, the compound has a monoisotopic mass of 416.3229 Da, a calculated LogP of 5.09, a topological polar surface area of 60.69 Ų. It presents 3 hydrogen-bond donors and 3 acceptors. The structure carries 7 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: -80±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)
- 5.09
- Topological polar surface area
- 60.69 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Rings
- 4
- Defined stereocentres
- 7
Frequently asked questions
What purity does Calcipotriol-D4 ship at?
Calcipotriol-D4 is supplied at 95%+, as stated on the certificate of analysis issued with each pack.
Does Calcipotriol-D4 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 Calcipotriol-D4 uniquely identified?
The InChIKey LWQQLNNNIPYSNX-DIBUCSFBSA-N identifies the structure unambiguously, so it can be matched against your own registry or a public database.
Is a structure file available for Calcipotriol-D4?
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 Calcipotriol-D4?
Standard packs run from milligram to gram quantities and ship from stock. Larger or custom synthesis requirements are quoted on request.
How should Calcipotriol-D4 be stored?
Recommended storage: -80±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.