25-Doxylcholesterol
Basic information
- CAS
109024-15-9- Standard SMILES
C[C@H](CCCC1(C)OCC(C)(C)N1[O])[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C- InChIKey
VPKXVMQRURBFJA-AQHLAHBHSA-N- Molecular formula
- C30H50NO3
- Average molar mass
- 472.7 g/mol
- Monoisotopic mass
- 472.37906946
Overview
structure given in first source
Names & identifiers
- Preferred name
- 25-Doxylcholesterol
- English name
- 25-doxylcholesterol
- Molecular formula
- C30H50NO3*
- Molecular weight
- 472.7229
Names & synonyms
25-Doxylcholesterol109024-15-925-Doxyl-27-norcholesterol27-Nor-25-doxyl-3-ol-5-cholesteneRefChem:898762-((3beta)-3-hydroxychol-5-en-24-yl)-2,4,4-trimethyl-3-oxazolidinyloxy3-Oxazolidinyloxy, 2-((3beta)-3-hydroxychol-5-en-24-yl)-2,4,4-trimethyl-(3S,10R,13R,17R)-17-[(2R)-5-(3-λ^{1}-oxidanyl-2,4,4-trimethyl-1,3-oxazolidin-2-yl)pentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Database identifiers
- CAS
109024-15-9- PubChem CID
- 3036010
Properties
Computed structural properties
- XLogP
- 7
- Topological polar surface area
- 33.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 809
Physicochemical properties
- storage temp.
- -20 °C · -20°C
- form
- powder
- InChIKey
- VPKXVMQRURBFJA-AQHLAHBHSA-N
- SMILES
- [H][C@](CC[C@]1([C@](CC=C2C[C@H](CC[C@]32C)O)4[H])[H])([C@]1(CC[C@@]43[H])C)[C@H](C)CCCC5(OCC(C)(C)N5[O])C
- UNSPSC Code
- 12352211 · 12352211
- NACRES
- 25 · NA.25
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesCNO (25-doxyl-cholesterol) has been used in 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) liposomes reconstituted with mammalian translocator protein (mTSPO) (mTSPO:DMPC molar ratio of 1:20) for nuclear magnetic resonance (NMR) experiments.', 'CNO has been used to study the interactions of membrane proteins with cholesterol.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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