Back to Search
Molecule
Promestriene
CAS: 39219-28-8 · C22H32O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39219-28-8
- Molecular Formula
- C22H32O2
- Molecular Mass
- 328.50 g/mol
Identifiers
CAS Registry Number
39219-28-8
SMILES
CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC)CC[C@@H]12
InChI Key
IUWKNLFTJBHTSD-AANPDWTMSA-N
InChI
InChI=1S/C22H32O2/c1-4-13-24-16-6-8-17-15(14-16)5-7-19-18(17)11-12-22(2)20(19)9-10-21(22)23-3/h6,8,14,18-21H,4-5,7,9-13H2,1-3H3/t18-,19-,20+,21+,22+/m1/s1
Names and Synonyms
- Promestriene Synonym
- Estra-1,3,5(10)-triene, 17-methoxy-3-propoxy-, (17β)- Synonym
- (17β)-17-Methoxy-3-propoxyestra-1,3,5(10)-triene Synonym
- 3-Propoxy-17β-methoxyestra-1,3,5(10)-triene Synonym
- Promestriene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.50 g/mol | CAS Common Chemistry |
| 328.49600000000004 g/mol | RDKit | |
| 328.496 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C2C(=C1)CCC3C2CCC4(C)C(OC)CCC34)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H32O2/c1-4-13-24-16-6-8-17-15(14-16)5-7-19-18(17)11-12-22(2)20(19)9-10-21(22)23-3/h6,8,14,18-21H,4-5,7,9-13H2,1-3H3/t18-,19-,20+,21+,22+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IUWKNLFTJBHTSD-AANPDWTMSA-N | CAS Common Chemistry |
| Name | Promestriene | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 5.346500000000006 | RDKit |
| 5.3465 | RDKit | |
| Molar Refractivity | 97.64200000000008 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 328.240230264 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 328.50 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H32O2.
