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Molecule
17Α-Hydroxyprogesterone
CAS: 68-96-2 · C21H30O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68-96-2
- Molecular Formula
- C21H30O3
- Molecular Mass
- 330.47 g/mol
Identifiers
CAS Registry Number
68-96-2
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-CEGNMAFCSA-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
- 17Α-Hydroxyprogesterone Systematic Name
- Pregn-4-ene-3,20-dione, 17-hydroxy- Synonym
- 17-Hydroxypregn-4-ene-3,20-dione Synonym
- 17-Hydroxyprogesterone Synonym
- Prodox Synonym
- 17α-Hydroxypregn-4-ene-3,20-dione Synonym
- Hydroxyprogesterone Synonym
- Δ4-Pregnen-17α-ol-3,20-dione Synonym
- Gestageno Gador Synonym
- Prodix Synonym
- Pregn-4-en-17α-ol-3,20-dione Synonym
- 17α-Hydroxyprogesterone Synonym
- U 3096 Synonym
- Gestageno Synonym
- NSC 15468 Synonym
- 17α-Hydroxylutin Synonym
- 17α-Hydroxy-P4 Synonym
- 4-Pregnene-17α-ol-3,20-dione 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/17%CE%B1-Hydroxyprogesterone | CAS Common Chemistry |
| 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-CEGNMAFCSA-N | CAS Common Chemistry |
| Melting Point | 222-223 °C | CAS Common Chemistry |
| Name | 17-Hydroxyprogesterone | CAS Common Chemistry |
| 17α-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 |
|---|
200 ppm
180
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| 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.
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MW = 330.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H30O3.
