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3Α-Androstanediol
CAS: 1852-53-5 | C19H32O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1852-53-5
Molecular Formula:
C19H32O2
Molecular Mass:
292.46 g/mol
Names and Synonyms:
3Α-Androstanediol
Androstane-3,17-diol, (3α,5α,17β)-
5α-Androstane-3α,17β-diol
(3α,5α,17β)-Androstane-3,17-diol
3α,17β-Dihydroxy-5α-androstane
Androstane-3α,17β-diol
Etiocholane-3α,17β-diol
Hombreol
Adiol
3α,5α-Tetrahydrotestosterone
NSC 9899
17β-Dihydroandrosterone
Identifiers:
SMILES:
C[C@]12CC[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/C19H32O2/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/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1
Key Properties
Melting Point
236-236.5 °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 | 292.46 g/mol | CAS Common Chemistry |
| 292.463 g/mol | RDKit | |
| 292.240230264 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3%CE%B1-Androstanediol | CAS Common Chemistry |
| Canonical SMILES | OC1CCC2(C)C(CCC3C4CCC(O)C4(C)CCC32)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H32O2/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/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CBMYJHIOYJEBSB-KHOSGYARSA-N | CAS Common Chemistry |
| Melting Point | 236-236.5 °C | CAS Common Chemistry |
| Name | 5α-Androstane-3α,17β-diol | CAS Common Chemistry |
| 3α-Androstanediol | 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 | 3.7509000000000023 | RDKit |
| Molar Refractivity | 83.74060000000006 | RDKit |
