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Estradiol Benzoate
CAS: 50-50-0 | C25H28O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
50-50-0
Molecular Formula:
C25H28O3
Molecular Mass:
376.50 g/mol
Names and Synonyms:
Estradiol Benzoate
Estra-1,3,5(10)-triene-3,17-diol (17β)-, 3-benzoate
Estradiol, 3-benzoate
Benovocylin
Benzhormovarine
Benzoestrofol
Benzofoline
Benzo-Gynoestryl
De Graafina
Diffollisterol
Difolliculine
Dimenformon benzoate
Diogyn B
Eston B
1,3,5(10)-Estratriene-3,17β-diol 3-benzoate
Femestrone
Graafina
Gynecormone
Hidroestron
Hormogynon
Oestroform [BDH]
Ovasterol B
Ovocyclin M
Ovocyclin Benzoate
Ovocyclin MB
Primogyn B
Progynon B
Progynon benzoate
Recthormone Oestradiol
Unistradiol
Solestro
17β-Estradiol 3-benzoate
β-Estradiol 3-benzoate
Estradiol benzoate
Estradiol monobenzoate
β-Estradiol benzoate
3-Benzoyloxy-17β-hydroxyestra-1,3,5(10)-triene
Gynformone
Ovahormon benzoate
Primogyn B oleosum
17β-Estradiol benzoate
Folone
Agofollin Depot
Agofollin
Benztrone
Pelanin benzoate
NSC 9566
Cidirol
Estrogin
Mesalin
Ric-BE
Gonadiol
SY Esrone
Difolliculin
Oestradiol 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
Key Properties
Melting Point
196 °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 | 376.50 g/mol | CAS Common Chemistry |
| 376.4960000000002 g/mol | RDKit | |
| 376.20384475599997 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 |
| Molar Refractivity | 108.46630000000005 | RDKit |
