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Molecule
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
Identifiers
CAS Registry Number
4956-37-0
SMILES
CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChI Key
RFWTZQAOOLFXAY-BZDYCCQFSA-N
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
Names and Synonyms
- Estradiol Enanthate Common Name
- Estra-1,3,5(10)-triene-3,17-diol (17β)-, 17-heptanoate Synonym
- Estradiol, 17-heptanoate Synonym
- Heptanoic acid, 3-hydroxyestra-1,3,5(10)-trien-17β-yl ester Synonym
- SQ 16150 Synonym
- Estradiol 17-enanthate Synonym
- Estradiol enanthate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.56 g/mol | CAS Common Chemistry |
| 384.5600000000002 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 |
| 6.1305 | RDKit | |
| Molar Refractivity | 111.36280000000009 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.72 | RDKit |
| Exact Mass | 384.26644501199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 384.56 g/mol. Edit any field — others recompute live.
