25-Hydroxycholecalciferol, 5-trans-
Basic information
- CAS
1233749-00-2- Standard SMILES
C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12- InChIKey
JWUBBDSIWDLEOM-TULOLGESNA-N- Molecular formula
- C27H44O2
- Average molar mass
- 400.6 g/mol
- Monoisotopic mass
- 400.33413064
Overview
See also: 25-Hydroxyvitamin D3 (annotation moved to).
Names & identifiers
- Preferred name
- 25-Hydroxycholecalciferol, 5-trans-
- IUPAC
- (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
- English name
- (S,E)-3-((E)-2-((1R,3aS,7aR)-1-((R)-6-hydroxy-6-Methylheptan-2-yl)-7a-Methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-4-Methylenecyclohexanol
- Molecular formula
- C27H44O2
- Molecular weight
- 400.64
Names & synonyms
1233749-00-2SN331791VY25-Hydroxycholecalciferol, 5-trans-UNII-SN331791VY5,6-trans-25-Hydroxy vitamin D325-Hydroxy-5,6-trans-cholecalciferol9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, (3beta,5E,7E)-RefChem:1979899,10-SECOCHOLESTA-5,7,10(19)-TRIENE-3,25-DIOL, (3.BETA.,5E,7E)-252-891-2Calcifediol EP Impurity D(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Show more names
Ossification DiolCalcifediol ImpurityCalcitadiol EP Impurity DCalcifediol Monohydrate EP Impurity DCalcifediol Impurity 4/(5E,7E)-9,10-secocholesta-5,7, 10(19)-triene-3β,25-diol25-hydroxy Trans-CholecalciferolQ: What is 25-hydroxy Trans-Cholecalciferol Q: What is the CAS Number of 25-hydroxy Trans-Cholecalciferol1H-Indene-1-pentanol, octahydro-4-[(2E)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-α,α,ε,7a-tetramethyl-, (εR,1R,3aS,4E,7aR)-
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 655
Physicochemical properties
- Boiling point
- 529.2 · 529.2±33.0 °C(Predicted)
- Density
- 1.01 · 1.01±0.1 g/cm3(Predicted)
- pka
- 14.74 · 14.74±0.20(Predicted)
- InChIKey
- JWUBBDSIWDLEOM-TULOLGESNA-N
- SMILES
- [C@H]1(O)CCC(=C)/C(=C\C=C2/CCC[C@@]3(C)[C@@]/2([H])CC[C@@H]3[C@@H](CCCC(O)(C)C)C)/C1 |&1:0,13,15,19,20,r|
- FDA UNII
- 331791 VY · SN331791VY
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information25-Hydroxycholecalciferol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Chemistry & industry
Applications
Uses(εR,1R,3aS,4E,7aR)-Octahydro-4-[(2E)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-α,α,ε,7a-tetramethyl-1H-indene-1-pentanol can be used as molecular inhibitors of the Wnt/β-catenin pathway.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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