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Algestone
CAS: 595-77-7 | C21H30O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
595-77-7
Molecular Formula:
C21H30O4
Molecular Mass:
346.47 g/mol
Names and Synonyms:
Algestone
Pregn-4-ene-3,20-dione, 16,17-dihydroxy-, (16α)-
Pregn-4-ene-3,20-dione, 16α,17-dihydroxy-
(16α)-16,17-Dihydroxypregn-4-ene-3,20-dione
Alfasone
16α,17α-Dihydroxyprogesterone
Alphasone
Algestone
4-Pregnen-16α,17α-diol-3,20-dione
16α,17-Dihydroxyprogesterone
16α,17α-Dihydroxypregn-4-ene-3,20-dione
Identifiers:
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:
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
Key Properties
Melting Point
225 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.47 g/mol | CAS Common Chemistry |
| 346.4670000000001 g/mol | RDKit | |
| 346.21440944 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 |
| Molar Refractivity | 93.73060000000004 | RDKit |
