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Molecule
3Α-Androstanediol
CAS: 1852-53-5 · C19H32O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1852-53-5
- Molecular Formula
- C19H32O2
- Molecular Mass
- 292.46 g/mol
Identifiers
CAS Registry Number
1852-53-5
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 Key
CBMYJHIOYJEBSB-KHOSGYARSA-N
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
Names and Synonyms
- 3Α-Androstanediol Systematic Name
- Androstane-3,17-diol, (3α,5α,17β)- Synonym
- 5α-Androstane-3α,17β-diol Synonym
- (3α,5α,17β)-Androstane-3,17-diol Synonym
- 3α,17β-Dihydroxy-5α-androstane Synonym
- Androstane-3α,17β-diol Synonym
- Etiocholane-3α,17β-diol Synonym
- Hombreol Synonym
- Adiol Synonym
- 3α,5α-Tetrahydrotestosterone Synonym
- NSC 9899 Synonym
- 17β-Dihydroandrosterone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.46 g/mol | CAS Common Chemistry |
| 292.463 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 |
| 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 |
| 3.7509 | RDKit | |
| Molar Refractivity | 83.74060000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 292.240230264 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 292.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H32O2.
