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(17Β)-17-[(1-Oxoheptyl)Oxy]Estra-4,9,11-Trien-3-One
CAS: 1629618-98-9 | C25H34O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1629618-98-9
Molecular Formula:
C25H34O3
Molecular Mass:
382.54 g/mol
Names and Synonyms:
(17Β)-17-[(1-Oxoheptyl)Oxy]Estra-4,9,11-Trien-3-One
Estra-4,9,11-trien-3-one, 17-[(1-oxoheptyl)oxy]-, (17β)-
(17β)-17-[(1-Oxoheptyl)oxy]estra-4,9,11-trien-3-one
Identifiers:
SMILES:
CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
InChI:
InChI=1S/C25H34O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h14-16,21-23H,3-13H2,1-2H3/t21-,22+,23+,25+/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 | 382.54 g/mol | CAS Common Chemistry |
| 382.5440000000002 g/mol | RDKit | |
| 382.25079494799996 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CCC2C3C(C=CC12C)=C4C(=CC(=O)CC4)CC3)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C25H34O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h14-16,21-23H,3-13H2,1-2H3/t21-,22+,23+,25+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HGSFRISGULOJBX-FVEXOFTDSA-N | CAS Common Chemistry |
| Name | (17β)-17-[(1-Oxoheptyl)oxy]estra-4,9,11-trien-3-one | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 5.850600000000007 | RDKit |
| Molar Refractivity | 110.68400000000007 | RDKit |
