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Androsta-4,16-Dien-3Β-Ol
CAS: 23062-06-8 | C19H28O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23062-06-8
Molecular Formula:
C19H28O
Molecular Mass:
272.43 g/mol
Names and Synonyms:
Androsta-4,16-Dien-3Β-Ol
Androsta-4,16-dien-3-ol, (3β)-
Androsta-4,16-dien-3β-ol
(3β)-Androsta-4,16-dien-3-ol
Identifiers:
SMILES:
C[C@@]12C=CC[C@H]1[C@@H]1CCC3=C[C@@H](O)CC[C@]3(C)[C@H]1CC2
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
Key Properties
Melting Point
114-117 °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 | 272.43 g/mol | CAS Common Chemistry |
| 272.4320000000001 g/mol | RDKit | |
| 272.214015516 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 |
| Molar Refractivity | 82.23280000000005 | RDKit |
