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Molecule
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
Identifiers
CAS Registry Number
7280-37-7
SMILES
C1CNCCN1.C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O
InChI Key
HZEQBCVBILBTEP-ZFINNJDLSA-N
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
Names and Synonyms
- Ogen Synonym
- Estra-1,3,5(10)-trien-17-one, 3-(sulfooxy)-, compd. with piperazine (1:1) Synonym
- Estrone, hydrogen sulfate, compd. with piperazine (1:1) Synonym
- Piperazine, compd. with estrone hydrogen sulfate (1:1) Synonym
- Piperazine, compd. with 3-(sulfooxy)estra-1,3,5(10)-trien-17-one (1:1) Synonym
- Sulestrex Synonym
- Piperazine estrone sulfate Synonym
- Harmogen Synonym
- Estropipate Synonym
- Ogen Synonym
- 3-Sulfatoxyestra-1,3,5(10)-trien-17-one piperazine salt Synonym
- Estrone sulfate piperazine salt Synonym
- Sulestrex piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 436.57 g/mol | CAS Common Chemistry |
| 436.5740000000003 g/mol | RDKit | |
| 436.574 g/mol | RDKit | |
| 436.567 g/mol | chempirical lib | |
| 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 |
| 104.73 Ų | RDKit | |
| LogP | 2.4726 | RDKit |
| Molar Refractivity | 113.98200000000007 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6818 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 436.20319312399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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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 = 436.57 g/mol. Edit any field — others recompute live.
