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Molecule
Alfacalcidol
CAS: 41294-56-8 · C27H44O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41294-56-8
- Molecular Formula
- C27H44O2
- Molecular Mass
- 400.65 g/mol
Identifiers
CAS Registry Number
41294-56-8
SMILES
C=C1/C(=CC=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChI Key
OFHCOWSQAMBJIW-AVJTYSNKSA-N
InChI
InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1
Names and Synonyms
- Alfacalcidol Common Name
- 1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3R)- Synonym
- 9,10-Secocholesta-5,7,10(19)-triene-1,3-diol, (1α,3β,5Z,7E)- Synonym
- (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-Dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol Synonym
- 1α-Hydroxycholecalciferol Synonym
- 1α-Hydroxyvitamin D3 Synonym
- 1-Hydroxycholecalciferol Synonym
- 1-Hydroxyvitamin D3 Synonym
- Alfacalcidol Synonym
- Un Alpha Synonym
- α-Calcidol Synonym
- Alfarol Synonym
- Alphacalcidol Synonym
- Oxydevit Synonym
- Alpharol Synonym
- Bondiol Synonym
- Un Alfa Synonym
- Etalpha Synonym
- 1α(OH)D3 Synonym
- Alpha D3 Synonym
- EinsAlpha Synonym
- (1S)-Hydroxycalciol Synonym
- Tevabone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 400.65 g/mol | CAS Common Chemistry |
| 400.64700000000016 g/mol | RDKit | |
| 400.647 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Alfacalcidol | CAS Common Chemistry |
| Canonical SMILES | OC1C(=C)C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)C)CC(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OFHCOWSQAMBJIW-AVJTYSNKSA-N | CAS Common Chemistry |
| Melting Point | 136 °C | CAS Common Chemistry |
| Name | Alfacalcidol | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 6.589800000000009 | RDKit |
| 6.5898 | RDKit | |
| Molar Refractivity | 122.57860000000008 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 400.3341306479999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 400.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H44O2.
