1,23,25,26-Tetrahydroxyvitamin D3
Basic information
- CAS
100634-18-2- Standard SMILES
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H](O)C[C@@](C)(O)CO)CC[C@@H]23)C[C@@H](O)C[C@@H]1O- InChIKey
QDZSTMXTBPCCGE-CJJVECAQSA-N- Molecular formula
- C27H44O5
- Average molar mass
- 448.6 g/mol
- Monoisotopic mass
- 448.3188745
Overview
RN given refers to (1alpha,3beta,5Z,7E,23S,25R)-isomer; structure given in first source
Names & identifiers
- Preferred name
- 1,23,25,26-Tetrahydroxyvitamin D3
- IUPAC
- (2R,4S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,2,4-triol
- English name
- 1,23,25,26-tetrahydroxyvitamin D3
- Molecular formula
- C27H44O5
- Molecular weight
- 448.64
Names & synonyms
100634-18-21,23,25,26-Tetrahydroxyvitamin D3RefChem:9067761 alpha,23,25,26-tetrahydroxyvitamin D3(5Z,7E)-(1S,3R,23S,25R)-9,10-seco-5,7,10(19)-cholestatriene-1,3,23,25,26-pentol1alpha,23,25,26-Tetrahydroxyvitamin D3LMST03020306(23S,25R)-1alpha,23,25,26-tetrahydroxyvitamin D3(23S,25R)-1alpha,23,25,26-tetrahydroxycholecalciferol(23S,25R)-1alpha,23,25,26-tetrahydroxyvitamin D3 / (23S,25R)-1alpha,23,25,26-tetrahydroxycholecalciferol9,10-Secocholesta-5,7,10(19)-triene-1,3,23,25,26-pentol, (1α,3β,5Z,7E,23S,25R)- (9CI)
Database identifiers
- CAS
100634-18-2- PubChem CID
- 5283763
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 742
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Secosteroids [ST03] -> Vitamin D3 and derivatives [ST0302]
Physicochemical properties
- Boiling point
- 650.3 · 650.3±55.0 °C(Predicted)
- Density
- 1.15 · 1.15±0.1 g/cm3(Predicted)
- pka
- 14.25 · 14.25±0.29(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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