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Molecule
Medroxyprogesterone
CAS: 520-85-4 · C22H32O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 520-85-4
- Molecular Formula
- C22H32O3
- Molecular Mass
- 344.50 g/mol
Identifiers
CAS Registry Number
520-85-4
SMILES
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChI Key
FRQMUZJSZHZSGN-HBNHAYAOSA-N
InChI
InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1
Names and Synonyms
- Medroxyprogesterone Common Name
- Pregn-4-ene-3,20-dione, 17-hydroxy-6-methyl-, (6α)- Synonym
- (6α)-17-Hydroxy-6-methylpregn-4-ene-3,20-dione Synonym
- 17-Hydroxy-6α-methylpregn-4-ene-3,20-dione Synonym
- 17α-Hydroxy-6α-methylprogesterone Synonym
- Medroxyprogesteron Synonym
- Medroxyprogesterone Synonym
- 6α-Methyl-17α-hydroxyprogesterone Synonym
- U 8840 Synonym
- 6α-Methyl-4-pregnen-17α-ol-3,20-dione Synonym
- 17-Hydroxy-6α-methylprogesterone Synonym
- 6α-Methyl-17-hydroxyprogesterone Synonym
- 6α-Methyl-17α-hydroxypregn-4-ene-3,20-dione Synonym
- NSC 27408 Synonym
- 6α-Methyl-17R-hydroxyprogesterone Synonym
- Medoxyprogesterone Synonym
- Pregn-4-ene-3,20-dione, 17-hydroxy-6α-methyl- Synonym
- Progesterone, 17-hydroxy-6α-methyl- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.50 g/mol | CAS Common Chemistry |
| 344.4950000000001 g/mol | RDKit | |
| 344.495 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2C(C)CC3C(CCC4(C)C3CCC4(O)C(=O)C)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FRQMUZJSZHZSGN-HBNHAYAOSA-N | CAS Common Chemistry |
| Melting Point | 220-223.5 °C | CAS Common Chemistry |
| Name | Medroxyprogesterone | CAS Common Chemistry |
| Heavy Atom Count | 25 | 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 | 4.084400000000003 | RDKit |
| 4.0844 | RDKit | |
| Molar Refractivity | 96.88780000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 344.23514488399996 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
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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 = 344.50 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H32O3.
