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Molecule
Androstane
CAS: 438-22-2 · C19H32
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 438-22-2
- Molecular Formula
- C19H32
- Molecular Mass
- 260.47 g/mol
Identifiers
CAS Registry Number
438-22-2
SMILES
C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CCCC[C@]3(C)[C@H]1CC2
InChI Key
QZLYKIGBANMMBK-UGCZWRCOSA-N
InChI
InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15+,16+,17+,18+,19+/m1/s1
Names and Synonyms
- Androstane Synonym
- Androstane, (5α)- Synonym
- 5α-Androstane Synonym
- (5α)-Androstane Synonym
- Etioallocholane Synonym
- 5α,14α-Androstane Synonym
- Androstane Synonym
- Aetioallocholane Synonym
- 5α-Androstan Synonym
- NSC 49000 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.47 g/mol | CAS Common Chemistry |
| 260.465 g/mol | RDKit | |
| Canonical SMILES | CC12CCCC2C3CCC4CCCCC4(C)C3CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15+,16+,17+,18+,19+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QZLYKIGBANMMBK-UGCZWRCOSA-N | CAS Common Chemistry |
| Melting Point | 50.25 °C | CAS Common Chemistry |
| Name | Androstane | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.809300000000006 | RDKit |
| 5.8093 | RDKit | |
| Molar Refractivity | 80.96100000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 260.250401024 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 260.47 g/mol. Edit any field — others recompute live.
