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Molecule
Androsta-4,16-Dien-3Β-Ol
CAS: 23062-06-8 · C19H28O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23062-06-8
- Molecular Formula
- C19H28O
- Molecular Mass
- 272.43 g/mol
Identifiers
CAS Registry Number
23062-06-8
SMILES
C[C@@]12C=CC[C@H]1[C@@H]1CCC3=C[C@@H](O)CC[C@]3(C)[C@H]1CC2
InChI Key
NYVFCEPOUVGTNP-DYKIIFRCSA-N
InChI
InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,12,14-17,20H,4-8,10-11H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
Names and Synonyms
- Androsta-4,16-Dien-3Β-Ol Systematic Name
- Androsta-4,16-dien-3-ol, (3β)- Synonym
- Androsta-4,16-dien-3β-ol Synonym
- (3β)-Androsta-4,16-dien-3-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.43 g/mol | CAS Common Chemistry |
| 272.4320000000001 g/mol | RDKit | |
| 272.432 g/mol | RDKit | |
| Canonical SMILES | OC1C=C2CCC3C4CC=CC4(C)CCC3C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,12,14-17,20H,4-8,10-11H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NYVFCEPOUVGTNP-DYKIIFRCSA-N | CAS Common Chemistry |
| Melting Point | 114-117 °C | CAS Common Chemistry |
| Name | Androsta-4,16-dien-3β-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 | 4.476200000000004 | RDKit |
| 4.4762 | RDKit | |
| Molar Refractivity | 82.23280000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7895 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 272.214015516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 272.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H28O.
