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Molecule
(16Α)-21-(Acetyloxy)-16,17-Dihydroxypregna-1,4,9(11)-Triene-3,20-Dione
CAS: 77017-20-0 · C23H28O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77017-20-0
- Molecular Formula
- C23H28O6
- Molecular Mass
- 400.47 g/mol
Identifiers
CAS Registry Number
77017-20-0
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 Key
LUROGHOZLOFASD-ZPDKUKPCSA-N
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
Names and Synonyms
- (16Α)-21-(Acetyloxy)-16,17-Dihydroxypregna-1,4,9(11)-Triene-3,20-Dione Synonym
- Pregna-1,4,9(11)-triene-3,20-dione, 21-(acetyloxy)-16,17-dihydroxy-, (16α)- Synonym
- Pregna-1,4,9(11)-triene-3,20-dione, 16α,17,21-trihydroxy-, 21-acetate Synonym
- (16α)-21-(Acetyloxy)-16,17-dihydroxypregna-1,4,9(11)-triene-3,20-dione Synonym
- (16a)-21-Acetyloxy-16,17-dihydroxy-pregna-1,4,9(11)-triene-3,20-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 400.47 g/mol | CAS Common Chemistry |
| 400.47100000000023 g/mol | RDKit | |
| 400.471 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 |
| 2.0485 | RDKit | |
| Molar Refractivity | 104.57160000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6087 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 400.188588616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 400.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C23H28O6.
