Back to Search
Molecule
Tacalcitol
CAS: 57333-96-7 · C27H44O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57333-96-7
- Molecular Formula
- C27H44O3
- Molecular Mass
- 416.65 g/mol
Identifiers
CAS Registry Number
57333-96-7
SMILES
C=C1/C(=CC=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChI Key
BJYLYJCXYAMOFT-RSFVBTMBSA-N
InChI
InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25-,26+,27-/m1/s1
Names and Synonyms
- Tacalcitol Common Name
- 1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,4R)-4-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- Synonym
- 9,10-Secocholesta-5,7,10(19)-triene-1,3,24-triol, (1α,3β,5Z,7E,24R)- Synonym
- (1R,3S,5Z)-4-Methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,4R)-4-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol Synonym
- 1α,24R-Dihydroxyvitamin D3 Synonym
- TV 02 Synonym
- Tacalcitol Synonym
- 1α,24(R)-Dihydroxycholecalciferol Synonym
- PRI 2191 Synonym
- Bonalfa Synonym
- Curatoderm Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.65 g/mol | CAS Common Chemistry |
| 416.64600000000024 g/mol | RDKit | |
| 416.646 g/mol | RDKit | |
| Canonical SMILES | OC1C(=C)C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(C)C)CC(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25-,26+,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BJYLYJCXYAMOFT-RSFVBTMBSA-N | CAS Common Chemistry |
| Name | Tacalcitol | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | 5.560600000000006 | RDKit |
| 5.5606 | RDKit | |
| Molar Refractivity | 123.96840000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 416.32904526799996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 416.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H44O3.
