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Molecule
11Α-Hydroxyprogesterone
CAS: 80-75-1 · C21H30O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 80-75-1
- Molecular Formula
- C21H30O3
- Molecular Mass
- 330.47 g/mol
Identifiers
CAS Registry Number
80-75-1
SMILES
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChI Key
BFZHCUBIASXHPK-QJSKAATBSA-N
InChI
InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1
Names and Synonyms
- 11Α-Hydroxyprogesterone Systematic Name
- Pregn-4-ene-3,20-dione, 11-hydroxy-, (11α)- Synonym
- Pregn-4-ene-3,20-dione, 11α-hydroxy- Synonym
- Progesterone, 11α-hydroxy- Synonym
- (11α)-11-Hydroxypregn-4-ene-3,20-dione Synonym
- 11α-Hydroxypregn-4-ene-3,20-dione Synonym
- Pregn-4-en-11α-ol-3,20-dione Synonym
- U 0384 Synonym
- 4-Pregnene-11α-ol-3,20-dione Synonym
- 11α-Hydroxyprogesterone Synonym
- 11-Hydroxyprogesterone Synonym
- DG 322B Synonym
- NSC 3350 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.47 g/mol | CAS Common Chemistry |
| 330.468 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C4CCC(C(=O)C)C4(C)CC(O)C3C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BFZHCUBIASXHPK-QJSKAATBSA-N | CAS Common Chemistry |
| Melting Point | 222 °C | CAS Common Chemistry |
| Name | 11α-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 | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 3.694300000000003 | RDKit |
| 3.6943 | RDKit | |
| Molar Refractivity | 92.27080000000005 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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| 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.
