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Molecule
Calcitriol
CAS: 32222-06-3 · C27H44O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 32222-06-3
- Molecular Formula
- C27H44O3
- Molecular Mass
- 416.65 g/mol
Identifiers
CAS Registry Number
32222-06-3
SMILES
C=C1/C(=CC=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChI Key
GMRQFYUYWCNGIN-NKMMMXOESA-N
InChI
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
Names and Synonyms
- Calcitriol Common Name
- 1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- Synonym
- 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1α,3β,5Z,7E)- Synonym
- (1R,3S,5Z)-4-Methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol Synonym
- 1,25-Dihydroxycholecalciferol Synonym
- 1α,25-Dihydroxycholecalciferol Synonym
- 1α,25-Dihydroxyvitamin D3 Synonym
- 1,25-Dihydroxyvitamin D3 Synonym
- Calcitriol Synonym
- 1,25-Dihydroxyvitamin D Synonym
- Ro 21-5535 Synonym
- Soltriol Synonym
- Calcijex Synonym
- Rocaltrol Synonym
- 1α,25-(OH)2D3 Synonym
- Topitriol Synonym
- Silkis Synonym
- Toptriol Synonym
- Dihydroxyvitamin D3 Synonym
- (3β,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trienetriol Synonym
- Panbonis Synonym
- Solbone P Synonym
- DN 101 Synonym
- 1α,25-Hydroxyl-vitamin D3 Synonym
- 1a,25-Dihydroxyvitamin D3 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.65 g/mol | CAS Common Chemistry |
| 416.6460000000002 g/mol | RDKit | |
| 416.646 g/mol | RDKit | |
| Canonical SMILES | OC1C(=C)C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(O)(C)C)CC(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GMRQFYUYWCNGIN-NKMMMXOESA-N | CAS Common Chemistry |
| Melting Point | 113 °C | CAS Common Chemistry |
| Name | Calcitriol | 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 | 5.704700000000008 | RDKit |
| 5.7047 | RDKit | |
| Molar Refractivity | 124.03840000000008 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 416.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H44O3.
