Back to Search
Molecule
16-Dehydropregnenolone Acetate
CAS: 979-02-2 · C23H32O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 979-02-2
- Molecular Formula
- C23H32O3
- Molecular Mass
- 356.51 g/mol
Identifiers
CAS Registry Number
979-02-2
SMILES
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(C)=O)=CC[C@@H]32)C1
InChI Key
MZWRIOUCMXPLKV-RFOVXIPZSA-N
InChI
InChI=1S/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21H,6,8-13H2,1-4H3/t17-,18-,20-,21-,22-,23+/m0/s1
Names and Synonyms
- 16-Dehydropregnenolone Acetate Systematic Name
- Pregna-5,16-dien-20-one, 3-(acetyloxy)-, (3β)- Synonym
- Pregna-5,16-dien-20-one, 3β-hydroxy-, acetate Synonym
- (3β)-3-(Acetyloxy)pregna-5,16-dien-20-one Synonym
- 3β-Acetoxypregna-5,16-dien-20-one Synonym
- 16-Dehydropregnenolone acetate Synonym
- 3β-Acetoxypregna-5,16-diene-20-one Synonym
- Dehydropregnenolone acetate Synonym
- 16,17-Didehydropregnenolone acetate Synonym
- 20-Oxopregna-5,16-dien-3β-yl acetate Synonym
- Pregnadienolone acetate Synonym
- (-)-16-Dehydropregnenolone acetate Synonym
- 16-DPA Synonym
- NSC 37741 Synonym
- 3β-Acetyloxy-pregna-5,16-dien-20-one Synonym
- 16-Dehydropregnenolone-3β-acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.51 g/mol | CAS Common Chemistry |
| 356.50600000000014 g/mol | RDKit | |
| 356.506 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/16-Dehydropregnenolone_acetate | CAS Common Chemistry |
| Melting Point | 174 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1CC2=CCC3C4CC=C(C(=O)C)C4(C)CCC3C2(C)CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21H,6,8-13H2,1-4H3/t17-,18-,20-,21-,22-,23+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MZWRIOUCMXPLKV-RFOVXIPZSA-N | CAS Common Chemistry |
| Name | Dehydropregnenolone acetate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 5.006200000000005 | RDKit |
| 5.0062 | RDKit | |
| Molar Refractivity | 101.40400000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7391 | RDKit |
| 0.74 | chempirical lib | |
| Exact Mass | 356.23514488399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 356.51 g/mol. Edit any field — others recompute live.
