Back to Search
Molecule
Estradiol Cypionate
CAS: 313-06-4 · C26H36O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 313-06-4
- Molecular Formula
- C26H36O3
- Molecular Mass
- 396.57 g/mol
Identifiers
CAS Registry Number
313-06-4
SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1
InChI Key
UOACKFBJUYNSLK-XRKIENNPSA-N
InChI
InChI=1S/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21-,22-,23+,24+,26+/m1/s1
Names and Synonyms
- Estradiol Cypionate Synonym
- Estra-1,3,5(10)-triene-3,17-diol (17β)-, 17-cyclopentanepropanoate Synonym
- Estradiol, 17-cyclopentanepropionate Synonym
- Cyclopentanepropionic acid, 3-hydroxyestra-1,3,5(10)-trien-17β-yl ester Synonym
- Cyclopentanepropionic acid, 17-ester with estradiol Synonym
- Depoestradiol Synonym
- Depo-estradiol cyclopentylpropionate Synonym
- Depofemin Synonym
- Estradiol 17β-cyclopentanepropionate Synonym
- Estradiol 17β-cyclopentylpropionate Synonym
- Estradiol cyclopentylpropionate Synonym
- 17β-Estradiol 17-cyclopentylpropionate Synonym
- Estradiol 17β-cypionate Synonym
- Depoestradiol cypionate Synonym
- Estradiol 17-cypionate Synonym
- ECP Synonym
- Estradep Synonym
- Depo-Estradiol Synonym
- Estradiol 17-cyclopentylpropionate Synonym
- Estradiol cypionate Synonym
- Depgynogen Synonym
- NSC 3354 Synonym
- Estradiolum valerianicum Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 396.57 g/mol | CAS Common Chemistry |
| 396.57100000000025 g/mol | RDKit | |
| 396.571 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C)CCC5CCCC5 | CAS Common Chemistry |
| InChI | InChI=1S/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21-,22-,23+,24+,26+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UOACKFBJUYNSLK-XRKIENNPSA-N | CAS Common Chemistry |
| Melting Point | 151-152 °C | CAS Common Chemistry |
| Name | Estradiol cypionate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 6.130500000000006 | RDKit |
| 6.1305 | RDKit | |
| Molar Refractivity | 113.79580000000007 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7308 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 396.26644501199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 396.57 g/mol. Edit any field — others recompute live.
