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Molecule
1Α,25-Dihydroxyvitamin D2
CAS: 60133-18-8 · C28H44O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 60133-18-8
- Molecular Formula
- C28H44O3
- Molecular Mass
- 428.66 g/mol
Identifiers
CAS Registry Number
60133-18-8
SMILES
C=C1/C(=CC=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChI Key
ZGLHBRQAEXKACO-XJRQOBMKSA-N
InChI
InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19+,23-,24-,25+,26+,28-/m1/s1
Names and Synonyms
- 1Α,25-Dihydroxyvitamin D2 Synonym
- 1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,2E)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- Synonym
- 9,10-Secoergosta-5,7,10(19),22-tetraene-1,3,25-triol, (1α,3β,5Z,7E,22E)- Synonym
- (1R,3S,5Z)-4-Methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,2E)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol Synonym
- 1α,25-Dihydroxyvitamin D2 Synonym
- 1α,25-Dihydroxycalciferol Synonym
- 1α,25-Dihydroxyergocalciferol Synonym
- Ercalcitriol Synonym
- Ro 17-6218 Synonym
- 1,25-Dihydroxyergocalciferol Synonym
- 1,25-Dihydroxyvitamin D2 Synonym
- 1,25-Dihydroxycalciferol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 428.66 g/mol | CAS Common Chemistry |
| 428.65700000000027 g/mol | RDKit | |
| 428.657 g/mol | RDKit | |
| Canonical SMILES | OC1C(=C)C(=CC=C2CCCC3(C)C2CCC3C(C=CC(C)C(O)(C)C)C)CC(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19+,23-,24-,25+,26+,28-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZGLHBRQAEXKACO-XJRQOBMKSA-N | CAS Common Chemistry |
| Name | 1α,25-Dihydroxyvitamin D2 | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | 5.726700000000008 | RDKit |
| 5.7267 | RDKit | |
| Molar Refractivity | 128.49140000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 428.3290452679999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 428.66 g/mol. Edit any field — others recompute live.
