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Molecule
16Α,17Α-Epoxyprogesterone
CAS: 1097-51-4 · C21H28O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1097-51-4
- Molecular Formula
- C21H28O3
- Molecular Mass
- 328.45 g/mol
Identifiers
CAS Registry Number
1097-51-4
SMILES
CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChI Key
LHNVKVKZPHUYQO-SRWWVFQWSA-N
InChI
InChI=1S/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1
Names and Synonyms
- 16Α,17Α-Epoxyprogesterone Synonym
- Pregn-4-ene-3,20-dione, 16,17-epoxy-, (16α)- Synonym
- Pregn-4-ene-3,20-dione, 16α,17-epoxy- Synonym
- Progesterone, 16α,17-epoxy- Synonym
- (16α)-16,17-Epoxypregn-4-ene-3,20-dione Synonym
- 16α,17α-Epoxyprogesterone Synonym
- 16α,17α-Oxidopregn-4-ene-3,20-dione Synonym
- 16α,17α-Oxidoprogesterone Synonym
- 16α,17-Epoxypregn-4-ene-3,20-dione Synonym
- 16α,17α-Epoxy-4-pregnene-3,20-dione Synonym
- 16α,17-Epoxyprogesterone Synonym
- NSC 18315 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.45 g/mol | CAS Common Chemistry |
| 328.45200000000006 g/mol | RDKit | |
| 328.452 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C(CCC4(C)C3CC5OC54C(=O)C)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LHNVKVKZPHUYQO-SRWWVFQWSA-N | CAS Common Chemistry |
| Melting Point | 205-207 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 16α,17α-Epoxyprogesterone | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.67 Ų | RDKit |
| 43.37 Ų | chempirical lib | |
| LogP | 3.8548000000000027 | RDKit |
| 3.8548 | RDKit | |
| Molar Refractivity | 90.37800000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8095 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 328.20384475599997 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 = 328.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H28O3.
