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17Β-Hydroxyprogesterone
CAS: 604-09-1 | C21H30O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
604-09-1
Molecular Formula:
C21H30O3
Molecular Mass:
330.47 g/mol
Names and Synonyms:
17Β-Hydroxyprogesterone
Pregn-4-ene-3,20-dione, 17-hydroxy-, (17α)-
17α-Pregn-4-ene-3,20-dione, 17-hydroxy-
(17α)-17-Hydroxypregn-4-ene-3,20-dione
17β-Hydroxy-17α-pregn-4-ene-3,20-dione
17-Hydroxyisopregn-4-en-3,20-dione
Pregn-4-ene-17α-hydroxy-3,20-dione
17β-Hydroxyprogesterone
Identifiers:
SMILES:
CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChI:
InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21-/m1/s1
Key Properties
Melting Point
212-215 °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 | 330.47 g/mol | CAS Common Chemistry |
| 330.4680000000001 g/mol | RDKit | |
| 330.21949481999997 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C(=O)C)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DBPWSSGDRRHUNT-SJFWLOONSA-N | CAS Common Chemistry |
| Melting Point | 212-215 °C | CAS Common Chemistry |
| Name | 17β-Hydroxyprogesterone | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 3.8384000000000027 | RDKit |
| Molar Refractivity | 92.34080000000006 | RDKit |
