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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 Weight:
376.4960000000002 g/mol
Names and Synonyms:
Estradiol Benzoate
Oestradiol benzoate
Difolliculin
SY Esrone
Gonadiol
Ric-BE
Mesalin
Estrogin
Cidirol
NSC 9566
Pelanin benzoate
Benztrone
Agofollin
Agofollin Depot
Folone
17β-Estradiol benzoate
Primogyn B oleosum
Ovahormon benzoate
Gynformone
3-Benzoyloxy-17β-hydroxyestra-1,3,5(10)-triene
β-Estradiol benzoate
Estradiol monobenzoate
Estradiol benzoate
β-Estradiol 3-benzoate
17β-Estradiol 3-benzoate
Solestro
Unistradiol
Recthormone Oestradiol
Progynon benzoate
Progynon B
Primogyn B
Ovocyclin MB
Ovocyclin Benzoate
Ovocyclin M
Ovasterol B
Oestroform [BDH]
Hormogynon
Hidroestron
Gynecormone
Graafina
Femestrone
1,3,5(10)-Estratriene-3,17β-diol 3-benzoate
Eston B
Diogyn B
Dimenformon benzoate
Difolliculine
Diffollisterol
De Graafina
Benzo-Gynoestryl
Benzofoline
Benzoestrofol
Benzhormovarine
Benovocylin
Estradiol, 3-benzoate
Estra-1,3,5(10)-triene-3,17-diol (17β)-, 3-benzoate
Identifiers:
SMILES:
C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 376.50 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(O)CCC34)C=5C=CC=CC5 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=UYIFTLBWAOGQBI-BZDYCCQFSA-N None | Legacy Database |
| cas-melting-point | 196 °C None | Legacy Database |
| cas-name | Estradiol benzoate None | Legacy Database |
| LogP | 5.122800000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 376.4960000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 376.20384475599997 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 28 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 108.46630000000005 | RDKit |
