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Molecule
7-Dehydrocholesterol
CAS: 434-16-2 · C27H44O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 434-16-2
- Molecular Formula
- C27H44O
- Molecular Mass
- 384.65 g/mol
Identifiers
CAS Registry Number
434-16-2
SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Key
UCTLRSWJYQTBFZ-DDPQNLDTSA-N
InChI
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1
Names and Synonyms
- 7-Dehydrocholesterol Synonym
- Cholesta-5,7-dien-3-ol, (3β)- Synonym
- Cholesta-5,7-dien-3β-ol Synonym
- (3β)-Cholesta-5,7-dien-3-ol Synonym
- Cholesterol, 7-dehydro- Synonym
- 7-Dehydrocholesterol Synonym
- Provitamin D3 Synonym
- Dehydrocholesterol Synonym
- 7-Dehydrocholesterin Synonym
- 7,8-Didehydrocholesterol Synonym
- Δ7-Cholesterol Synonym
- Δ5,7-Cholestadien-3β-ol Synonym
- NSC 18159 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.65 g/mol | CAS Common Chemistry |
| 384.64800000000025 g/mol | RDKit | |
| 384.648 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/7-Dehydrocholesterol | CAS Common Chemistry |
| Canonical SMILES | OC1CC2=CC=C3C(CCC4(C)C3CCC4C(C)CCCC(C)C)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UCTLRSWJYQTBFZ-DDPQNLDTSA-N | CAS Common Chemistry |
| Melting Point | 150.5 °C | CAS Common Chemistry |
| Name | 7-Dehydrocholesterol | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 7.308800000000009 | RDKit |
| 7.3088 | RDKit | |
| Molar Refractivity | 119.02880000000009 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8519 | RDKit |
| 0.85 | chempirical lib | |
| Exact Mass | 384.339216028 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 384.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H44O.
