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Molecule
Algestone
CAS: 595-77-7 · C21H30O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 595-77-7
- Molecular Formula
- C21H30O4
- Molecular Mass
- 346.47 g/mol
Identifiers
CAS Registry Number
595-77-7
SMILES
CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChI Key
CXDWHYOBSJTRJU-SRWWVFQWSA-N
InChI
InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1
Names and Synonyms
- Algestone Synonym
- Pregn-4-ene-3,20-dione, 16,17-dihydroxy-, (16α)- Synonym
- Pregn-4-ene-3,20-dione, 16α,17-dihydroxy- Synonym
- (16α)-16,17-Dihydroxypregn-4-ene-3,20-dione Synonym
- Alfasone Synonym
- 16α,17α-Dihydroxyprogesterone Synonym
- Alphasone Synonym
- Algestone Synonym
- 4-Pregnen-16α,17α-diol-3,20-dione Synonym
- 16α,17-Dihydroxyprogesterone Synonym
- 16α,17α-Dihydroxypregn-4-ene-3,20-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.47 g/mol | CAS Common Chemistry |
| 346.4670000000001 g/mol | RDKit | |
| 346.467 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C(CCC4(C)C3CC(O)C4(O)C(=O)C)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CXDWHYOBSJTRJU-SRWWVFQWSA-N | CAS Common Chemistry |
| Melting Point | 225 °C | CAS Common Chemistry |
| Name | Algestone | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 2.8092000000000015 | RDKit |
| 2.8092 | RDKit | |
| Molar Refractivity | 93.73060000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8095 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 346.21440944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 346.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H30O4.
