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Ogen
CAS: 7280-37-7 | C22H32N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7280-37-7
Molecular Formula:
C22H32N2O5S
Molecular Mass:
436.57 g/mol
Names and Synonyms:
Ogen
Estra-1,3,5(10)-trien-17-one, 3-(sulfooxy)-, compd. with piperazine (1:1)
Estrone, hydrogen sulfate, compd. with piperazine (1:1)
Piperazine, compd. with estrone hydrogen sulfate (1:1)
Piperazine, compd. with 3-(sulfooxy)estra-1,3,5(10)-trien-17-one (1:1)
Sulestrex
Piperazine estrone sulfate
Harmogen
Estropipate
Ogen
3-Sulfatoxyestra-1,3,5(10)-trien-17-one piperazine salt
Estrone sulfate piperazine salt
Sulestrex piperazine
Identifiers:
SMILES:
C1CNCCN1.C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O
InChI:
InChI=1S/C18H22O5S.C4H10N2/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;1-2-6-4-3-5-1/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);5-6H,1-4H2/t14-,15-,16+,18+;/m1./s1
Key Properties
Melting Point
190 °C
CAS Common Chemistry
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 | 436.57 g/mol | CAS Common Chemistry |
| 436.5740000000003 g/mol | RDKit | |
| 436.20319312399994 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC2C3CCC4=CC(OS(=O)(=O)O)=CC=C4C3CCC12C.N1CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H22O5S.C4H10N2/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;1-2-6-4-3-5-1/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);5-6H,1-4H2/t14-,15-,16+,18+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HZEQBCVBILBTEP-ZFINNJDLSA-N | CAS Common Chemistry |
| Melting Point | 190 °C | CAS Common Chemistry |
| Name | Ogen | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.73000000000002 Ų | RDKit |
| LogP | 2.4726 | RDKit |
| Molar Refractivity | 113.98200000000007 | RDKit |
