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Molecule
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
Identifiers
CAS Registry Number
604-09-1
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 Key
DBPWSSGDRRHUNT-SJFWLOONSA-N
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
Names and Synonyms
- 17Β-Hydroxyprogesterone Synonym
- Pregn-4-ene-3,20-dione, 17-hydroxy-, (17α)- Synonym
- 17α-Pregn-4-ene-3,20-dione, 17-hydroxy- Synonym
- (17α)-17-Hydroxypregn-4-ene-3,20-dione Synonym
- 17β-Hydroxy-17α-pregn-4-ene-3,20-dione Synonym
- 17-Hydroxyisopregn-4-en-3,20-dione Synonym
- Pregn-4-ene-17α-hydroxy-3,20-dione Synonym
- 17β-Hydroxyprogesterone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.47 g/mol | CAS Common Chemistry |
| 330.4680000000001 g/mol | RDKit | |
| 330.468 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 |
| 3.8384 | RDKit | |
| Molar Refractivity | 92.34080000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8095 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 330.21949481999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 330.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H30O3.
