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Molecule
Altrenogest
CAS: 850-52-2 · C21H26O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 850-52-2
- Molecular Formula
- C21H26O2
- Molecular Mass
- 310.44 g/mol
Identifiers
CAS Registry Number
850-52-2
SMILES
C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChI Key
VWAUPFMBXBWEQY-ANULTFPQSA-N
InChI
InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18-,19+,20+,21+/m1/s1
Names and Synonyms
- Altrenogest Common Name
- Estra-4,9,11-trien-3-one, 17-hydroxy-17-(2-propen-1-yl)-, (17β)- Synonym
- Estra-4,9,11-trien-3-one, 17α-allyl-17-hydroxy- Synonym
- Estra-4,9,11-trien-3-one, 17-hydroxy-17-(2-propenyl)-, (17β)- Synonym
- (17β)-17-Hydroxy-17-(2-propen-1-yl)estra-4,9,11-trien-3-one Synonym
- DRC 6246 Synonym
- Allyltrenbolone Synonym
- R 2267 Synonym
- RU 2267 Synonym
- Altrenogest Synonym
- Regumate Synonym
- A 35957 Synonym
- Matrix Synonym
- Matrix (progestogen) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.44 g/mol | CAS Common Chemistry |
| 310.43699999999995 g/mol | RDKit | |
| 310.437 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2C(=C3C=CC4(C)C(CCC4(O)CC=C)C3CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18-,19+,20+,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VWAUPFMBXBWEQY-ANULTFPQSA-N | CAS Common Chemistry |
| Melting Point | 120 °C | CAS Common Chemistry |
| Name | Altrenogest | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.275600000000004 | RDKit |
| 4.2756 | RDKit | |
| Molar Refractivity | 91.80880000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 310.193280072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 310.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H26O2.
