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Adrenosterone
CAS: 382-45-6 | C19H24O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
382-45-6
Molecular Formula:
C19H24O3
Molecular Mass:
300.40 g/mol
Names and Synonyms:
Adrenosterone
Androst-4-ene-3,11,17-trione
Adrenosterone
Δ4-Androstene-3,11,17-trione
11-Keto-4-androstene-3,17-dione
Reichstein's substance G
11-Oxo-4-androstene-3,17-dione
Andrenosterone
(+)-Adrenosterone
NSC 12166
Androst-4-en-3,11,17-trione
Identifiers:
SMILES:
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(=O)CC[C@@H]12
InChI:
InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1
Key Properties
Melting Point
222 °C
CAS Common Chemistry
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 | 300.40 g/mol | CAS Common Chemistry |
| 300.3980000000001 g/mol | RDKit | |
| 300.17254462799997 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Adrenosterone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C2CCC3C(C(=O)CC4(C(=O)CCC34)C)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RZRPTBIGEANTGU-IRIMSJTPSA-N | CAS Common Chemistry |
| Melting Point | 222 °C | CAS Common Chemistry |
| Name | Adrenosterone | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 51.21 Ų | RDKit |
| LogP | 3.2664000000000017 | RDKit |
| Molar Refractivity | 82.10700000000004 | RDKit |
