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Molecule
Doxercalciferol
CAS: 54573-75-0 · C28H44O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54573-75-0
- Molecular Formula
- C28H44O2
- Molecular Mass
- 412.66 g/mol
Identifiers
CAS Registry Number
54573-75-0
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 Key
HKXBNHCUPKIYDM-CGMHZMFXSA-N
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
Names and Synonyms
- Doxercalciferol Common Name
- 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)- Synonym
- 9,10-Secoergosta-5,7,10(19),22-tetraene-1,3-diol, (1α,3β,5Z,7E,22E,24R)- Synonym
- (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 Synonym
- 1α-Hydroxyvitamin D2 Synonym
- 1α-Hydroxyergocalciferol Synonym
- 1-Hydroxyergocalciferol Synonym
- 1-Hydroxyvitamin D2 Synonym
- TSA 840 Synonym
- Doxercalciferol Synonym
- Hectorol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 412.66 g/mol | CAS Common Chemistry |
| 412.65800000000024 g/mol | RDKit | |
| 412.658 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 |
| 6.6118 | RDKit | |
| Molar Refractivity | 127.03160000000008 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 412.3341306479999 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.
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MW = 412.66 g/mol. Edit any field — others recompute live.
