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Molecule
21-(Acetyloxy)Pregna-1,4,9(11),16-Tetraene-3,20-Dione
CAS: 37413-91-5 · C23H26O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37413-91-5
- Molecular Formula
- C23H26O4
- Molecular Mass
- 366.46 g/mol
Identifiers
CAS Registry Number
37413-91-5
SMILES
CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]12C
InChI Key
UFEOMHFPJREVTP-PTRHGPIFSA-N
InChI
InChI=1S/C23H26O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h7-10,12,17-18H,4-6,11,13H2,1-3H3/t17-,18-,22-,23-/m0/s1
Names and Synonyms
- 21-(Acetyloxy)Pregna-1,4,9(11),16-Tetraene-3,20-Dione Systematic Name
- Pregna-1,4,9(11),16-tetraene-3,20-dione, 21-(acetyloxy)- Synonym
- Pregna-1,4,9(11),16-tetraene-3,20-dione, 21-hydroxy-, acetate Synonym
- 21-(Acetyloxy)pregna-1,4,9(11),16-tetraene-3,20-dione Synonym
- 21-Acetoxypregna-1,4,9(11),16-tetraene-3,20-dione Synonym
- 21-Hydroxy-1,4,9(11)-tetraene 21-acetate Synonym
- 2-((10S,13S,14S)-10,13-Dimethyl-3-oxo-6,7,8,10,12,13,14,15-octahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate Synonym
- 3,20-Dioxopregna-1,4,9(11),16-tetraen-21-yl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 366.46 g/mol | CAS Common Chemistry |
| 366.4570000000001 g/mol | RDKit | |
| 366.457 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C2=CCC4(C(=CCC34)C(=O)COC(=O)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H26O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h7-10,12,17-18H,4-6,11,13H2,1-3H3/t17-,18-,22-,23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UFEOMHFPJREVTP-PTRHGPIFSA-N | CAS Common Chemistry |
| Melting Point | 172-174 °C @ Solvent: Methanol, Acetone | CAS Common Chemistry |
| Name | 21-(Acetyloxy)pregna-1,4,9(11),16-tetraene-3,20-dione | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.440000000000005 Ų | RDKit |
| 60.44 Ų | RDKit | |
| LogP | 3.882900000000003 | RDKit |
| 3.8829 | RDKit | |
| Molar Refractivity | 101.69800000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5217 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 366.183109312 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 = 366.46 g/mol. Edit any field — others recompute live.
