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Molecule
5Α-Androst-16-En-3Α-Ol
CAS: 1153-51-1 · C19H30O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1153-51-1
- Molecular Formula
- C19H30O
- Molecular Mass
- 274.45 g/mol
Identifiers
CAS Registry Number
1153-51-1
SMILES
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12
InChI Key
KRVXMNNRSSQZJP-PHFHYRSDSA-N
InChI
InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1
Names and Synonyms
- 5Α-Androst-16-En-3Α-Ol Systematic Name
- Androst-16-en-3-ol, (3α,5α)- Synonym
- 5α-Androst-16-en-3α-ol Synonym
- (3α,5α)-Androst-16-en-3-ol Synonym
- 3α-Hydroxy-5α-androst-16-ene Synonym
- 3α-Hydroxyandrost-16-ene Synonym
- E 281 Synonym
- NSC 71076 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.45 g/mol | CAS Common Chemistry |
| 274.448 g/mol | RDKit | |
| Canonical SMILES | OC1CCC2(C)C(CCC3C4CC=CC4(C)CCC32)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KRVXMNNRSSQZJP-PHFHYRSDSA-N | CAS Common Chemistry |
| Melting Point | 142.75 °C | CAS Common Chemistry |
| Name | 5α-Androst-16-en-3α-ol | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.556100000000004 | RDKit |
| 4.5561 | RDKit | |
| Molar Refractivity | 82.25680000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8947 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 274.22966558 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 274.45 g/mol. Edit any field — others recompute live.
