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5Α-Androst-1-Ene-3Β,17Β-Diol
CAS: 5323-27-3 | C19H30O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5323-27-3
Molecular Formula:
C19H30O2
Molecular Mass:
290.45 g/mol
Names and Synonyms:
5Α-Androst-1-Ene-3Β,17Β-Diol
Androst-1-ene-3,17-diol, (3β,5α,17β)-
5α-Androst-1-ene-3β,17β-diol
(3β,5α,17β)-Androst-1-ene-3,17-diol
Identifiers:
SMILES:
C[C@]12C=C[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChI:
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12-17,20-21H,3-6,8,10-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1
Key Properties
Melting Point
154-156 °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 | 290.45 g/mol | CAS Common Chemistry |
| 290.44700000000006 g/mol | RDKit | |
| 290.2245802 g/mol | RDKit | |
| Canonical SMILES | OC1C=CC2(C)C(CCC3C2CCC4(C)C(O)CCC34)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12-17,20-21H,3-6,8,10-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RZFGPAMUAXASRE-YSZCXEEOSA-N | CAS Common Chemistry |
| Melting Point | 154-156 °C | CAS Common Chemistry |
| Name | 5α-Androst-1-ene-3β,17β-diol | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 3.526900000000002 | RDKit |
| Molar Refractivity | 83.64660000000005 | RDKit |
