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5Α-Dihydroprogesterone
CAS: 566-65-4 | C21H32O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
566-65-4
Molecular Formula:
C21H32O2
Molecular Mass:
316.49 g/mol
Names and Synonyms:
5Α-Dihydroprogesterone
Pregnane-3,20-dione, (5α)-
5α-Pregnanedione
(5α)-Pregnane-3,20-dione
3,20-Allopregnanedione
5α-Dihydroprogesterone
3,20-Dioxo-5α-pregnane
NSC 18319
(+)-(5α)-Pregnane-3,20-dione
5α-Dihydro-P4
Identifiers:
SMILES:
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI:
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1
Key Properties
Melting Point
200 °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 | 316.49 g/mol | CAS Common Chemistry |
| 316.48500000000007 g/mol | RDKit | |
| 316.240230264 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/5%CE%B1-Dihydroprogesterone | CAS Common Chemistry |
| Canonical SMILES | O=C1CCC2(C)C(C1)CCC3C4CCC(C(=O)C)C4(C)CCC32 | CAS Common Chemistry |
| InChI | InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XMRPGKVKISIQBV-BJMCWZGWSA-N | CAS Common Chemistry |
| Melting Point | 200 °C | CAS Common Chemistry |
| Name | 5α-Dihydroprogesterone | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 4.803400000000004 | RDKit |
| Molar Refractivity | 90.90500000000006 | RDKit |
