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Estradiol Enanthate
CAS: 4956-37-0 | C25H36O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4956-37-0
Molecular Formula:
C25H36O3
Molecular Mass:
384.56 g/mol
Names and Synonyms:
Estradiol Enanthate
Estra-1,3,5(10)-triene-3,17-diol (17β)-, 17-heptanoate
Estradiol, 17-heptanoate
Heptanoic acid, 3-hydroxyestra-1,3,5(10)-trien-17β-yl ester
SQ 16150
Estradiol 17-enanthate
Estradiol enanthate
Identifiers:
SMILES:
CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChI:
InChI=1S/C25H36O3/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/h9,11,16,20-23,26H,3-8,10,12-15H2,1-2H3/t20-,21-,22+,23+,25+/m1/s1
Key Properties
Melting Point
94-96 °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 | 384.56 g/mol | CAS Common Chemistry |
| 384.5600000000002 g/mol | RDKit | |
| 384.26644501199996 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C25H36O3/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/h9,11,16,20-23,26H,3-8,10,12-15H2,1-2H3/t20-,21-,22+,23+,25+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RFWTZQAOOLFXAY-BZDYCCQFSA-N | CAS Common Chemistry |
| Melting Point | 94-96 °C | CAS Common Chemistry |
| Name | Estradiol enanthate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 6.130500000000008 | RDKit |
| Molar Refractivity | 111.36280000000009 | RDKit |
