1-Hydroxy-24,24-dimethyl-22-dehydrovitamin D3
Basic information
- CAS
104211-64-5- Standard SMILES
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/C(C)(C)C(C)C)CC[C@@H]23)C[C@H](O)C[C@H]1O- InChIKey
NIKMORRDAXLLOU-MEVSSWTESA-N- Molecular formula
- C29H46O2
- Average molar mass
- 426.7 g/mol
- Monoisotopic mass
- 426.34978071
Overview
structure given in first source
Names & identifiers
- Preferred name
- 1-Hydroxy-24,24-dimethyl-22-dehydrovitamin D3
- IUPAC
- trans-(1S,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-5,5,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
- English name
- 1-hydroxy-24,24-dimethyl-22-dehydrovitamin D3
- Molecular formula
- C29H46O2
- Molecular weight
- 426.68
Names & synonyms
OH-Dmdh-D3104211-64-51-Hydroxy-24,24-dimethyl-22-dehydrovitamin D3RefChem:759739,10-Secoergosta-5,7,10(19),22-tetraene-1,3-diol, 24-methyl-, (1α,3β,5Z,7E,22E)- (9CI)
Database identifiers
- CAS
104211-64-5- PubChem CID
- 6438985
Properties
Computed structural properties
- XLogP
- 6.9
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 753
Physicochemical properties
- Boiling point
- 546.133 · 546.133±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.014 · 1.014±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.434 · 14.434±0.40(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…