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Doxercalciferol
CAS: 54573-75-0 | C28H44O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54573-75-0
Molecular Formula:
C28H44O2
Molecular Mass:
412.66 g/mol
Names and Synonyms:
Doxercalciferol
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)-
9,10-Secoergosta-5,7,10(19),22-tetraene-1,3-diol, (1α,3β,5Z,7E,22E,24R)-
(1R,3S,5Z)-4-Methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol
1α-Hydroxyvitamin D2
1α-Hydroxyergocalciferol
1-Hydroxyergocalciferol
1-Hydroxyvitamin D2
TSA 840
Doxercalciferol
Hectorol
Identifiers:
SMILES:
C=C1/C(=CC=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChI:
InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/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 | 412.66 g/mol | CAS Common Chemistry |
| 412.65800000000024 g/mol | RDKit | |
| 412.3341306479999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Doxercalciferol | CAS Common Chemistry |
| Canonical SMILES | OC1C(=C)C(=CC=C2CCCC3(C)C2CCC3C(C=CC(C)C(C)C)C)CC(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HKXBNHCUPKIYDM-CGMHZMFXSA-N | CAS Common Chemistry |
| Name | Doxercalciferol | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 6.6118000000000094 | RDKit |
| Molar Refractivity | 127.03160000000008 | RDKit |
