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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
Names and Synonyms:
1Α,25-Dihydroxyvitamin D2
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)-
9,10-Secoergosta-5,7,10(19),22-tetraene-1,3,25-triol, (1α,3β,5Z,7E,22E)-
(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
1α,25-Dihydroxyvitamin D2
1α,25-Dihydroxycalciferol
1α,25-Dihydroxyergocalciferol
Ercalcitriol
Ro 17-6218
1,25-Dihydroxyergocalciferol
1,25-Dihydroxyvitamin D2
1,25-Dihydroxycalciferol
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 428.66 g/mol | CAS Common Chemistry |
| 428.65700000000027 g/mol | RDKit | |
| 428.3290452679999 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 |
| Molar Refractivity | 128.49140000000006 | RDKit |
