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Cholest-4-En-3-One
CAS: 601-57-0 | C27H44O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 601-57-0
- Molecular Formula
- C27H44O
- Molecular Mass
- 384.65 g/mol
Identifiers
CAS Registry Number
601-57-0
SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Key
NYOXRYYXRWJDKP-GYKMGIIDSA-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/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
Names and Synonyms
- Cholest-4-En-3-One Synonym
- Cholest-4-en-3-one Synonym
- Δ4-Cholesten-3-one Synonym
- Δ4-Cholestenone Synonym
- 3-Oxocholest-4-ene Synonym
- Cholesterone Synonym
- (17β)-17-Octylandrost-4-en-3-one Synonym
- NSC 134926 Synonym
- NSC 63000 Synonym
- 4-Cholestenone Synonym
- (+)-4-Cholesten-3-one Synonym
- 4-Cholesten-3-one 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 | |
| Canonical SMILES | O=C1C=C2CCC3C(CCC4(C)C(CCC34)C(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/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NYOXRYYXRWJDKP-GYKMGIIDSA-N | CAS Common Chemistry |
| Melting Point | 80 °C | CAS Common Chemistry |
| Name | Cholest-4-en-3-one | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 7.596900000000009 | RDKit |
| 7.5969 | RDKit | |
| Molar Refractivity | 118.0530000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | 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
Related
Related molecules
Other compounds with formula C27H44O.
