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Molecule
Estradiol Benzoate
CAS: 50-50-0 · C25H28O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50-50-0
- Molecular Formula
- C25H28O3
- Molecular Mass
- 376.50 g/mol
Identifiers
CAS Registry Number
50-50-0
SMILES
C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChI Key
UYIFTLBWAOGQBI-BZDYCCQFSA-N
InChI
InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1
Names and Synonyms
- Estradiol Benzoate Common Name
- Estra-1,3,5(10)-triene-3,17-diol (17β)-, 3-benzoate Synonym
- Estradiol, 3-benzoate Synonym
- Benovocylin Synonym
- Benzhormovarine Synonym
- Benzoestrofol Synonym
- Benzofoline Synonym
- Benzo-Gynoestryl Synonym
- De Graafina Synonym
- Diffollisterol Synonym
- Difolliculine Synonym
- Dimenformon benzoate Synonym
- Diogyn B Synonym
- Eston B Synonym
- 1,3,5(10)-Estratriene-3,17β-diol 3-benzoate Synonym
- Femestrone Synonym
- Graafina Synonym
- Gynecormone Synonym
- Hidroestron Synonym
- Hormogynon Synonym
- Oestroform [BDH] Synonym
- Ovasterol B Synonym
- Ovocyclin M Synonym
- Ovocyclin Benzoate Synonym
- Ovocyclin MB Synonym
- Primogyn B Synonym
- Progynon B Synonym
- Progynon benzoate Synonym
- Recthormone Oestradiol Synonym
- Unistradiol Synonym
- Solestro Synonym
- 17β-Estradiol 3-benzoate Synonym
- β-Estradiol 3-benzoate Synonym
- Estradiol benzoate Synonym
- Estradiol monobenzoate Synonym
- β-Estradiol benzoate Synonym
- 3-Benzoyloxy-17β-hydroxyestra-1,3,5(10)-triene Synonym
- Gynformone Synonym
- Ovahormon benzoate Synonym
- Primogyn B oleosum Synonym
- 17β-Estradiol benzoate Synonym
- Folone Synonym
- Agofollin Depot Synonym
- Agofollin Synonym
- Benztrone Synonym
- Pelanin benzoate Synonym
- NSC 9566 Synonym
- Cidirol Synonym
- Estrogin Synonym
- Mesalin Synonym
- Ric-BE Synonym
- Gonadiol Synonym
- SY Esrone Synonym
- Difolliculin Synonym
- Oestradiol benzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.50 g/mol | CAS Common Chemistry |
| 376.4960000000002 g/mol | RDKit | |
| 376.496 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(O)CCC34)C=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UYIFTLBWAOGQBI-BZDYCCQFSA-N | CAS Common Chemistry |
| Melting Point | 196 °C | CAS Common Chemistry |
| Name | Estradiol benzoate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 5.122800000000005 | RDKit |
| 5.1228 | RDKit | |
| 5.46 | chempirical lib | |
| Molar Refractivity | 108.46630000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.48 | RDKit |
| Exact Mass | 376.20384475599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 376.50 g/mol. Edit any field — others recompute live.
