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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
Names and Synonyms:
Promestriene
Estra-1,3,5(10)-triene, 17-methoxy-3-propoxy-, (17β)-
(17β)-17-Methoxy-3-propoxyestra-1,3,5(10)-triene
3-Propoxy-17β-methoxyestra-1,3,5(10)-triene
Promestriene
Identifiers:
SMILES:
CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC)CC[C@@H]12
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
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 | 328.50 g/mol | CAS Common Chemistry |
| 328.49600000000004 g/mol | RDKit | |
| 328.240230264 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 |
| Molar Refractivity | 97.64200000000008 | RDKit |
