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(16Α)-21-(Acetyloxy)-16,17-Dihydroxypregna-1,4,9(11)-Triene-3,20-Dione
CAS: 77017-20-0 | C23H28O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77017-20-0
Molecular Formula:
C23H28O6
Molecular Mass:
400.47 g/mol
Names and Synonyms:
(16Α)-21-(Acetyloxy)-16,17-Dihydroxypregna-1,4,9(11)-Triene-3,20-Dione
Pregna-1,4,9(11)-triene-3,20-dione, 21-(acetyloxy)-16,17-dihydroxy-, (16α)-
Pregna-1,4,9(11)-triene-3,20-dione, 16α,17,21-trihydroxy-, 21-acetate
(16α)-21-(Acetyloxy)-16,17-dihydroxypregna-1,4,9(11)-triene-3,20-dione
(16a)-21-Acetyloxy-16,17-dihydroxy-pregna-1,4,9(11)-triene-3,20-dione
Identifiers:
SMILES:
CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C
InChI:
InChI=1S/C23H28O6/c1-13(24)29-12-20(27)23(28)19(26)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h6-8,10,16,18-19,26,28H,4-5,9,11-12H2,1-3H3/t16-,18+,19-,21+,22+,23+/m1/s1
Key Properties
Melting Point
213-215 °C @ Solvent: Acetone, Ligroine
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 | 400.47 g/mol | CAS Common Chemistry |
| 400.47100000000023 g/mol | RDKit | |
| 400.188588616 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C2=CCC4(C)C3CC(O)C4(O)C(=O)COC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H28O6/c1-13(24)29-12-20(27)23(28)19(26)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h6-8,10,16,18-19,26,28H,4-5,9,11-12H2,1-3H3/t16-,18+,19-,21+,22+,23+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LUROGHOZLOFASD-ZPDKUKPCSA-N | CAS Common Chemistry |
| Melting Point | 213-215 °C @ Solvent: Acetone, Ligroine | CAS Common Chemistry |
| Name | (16α)-21-(Acetyloxy)-16,17-dihydroxypregna-1,4,9(11)-triene-3,20-dione | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.9 Ų | RDKit |
| LogP | 2.0484999999999998 | RDKit |
| Molar Refractivity | 104.57160000000003 | RDKit |
