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Estradiol
CAS: 50-28-2 | C18H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50-28-2
Molecular Formula:
C18H24O2
Molecular Weight:
272.3879999999999 g/mol
Names and Synonyms:
Estradiol
(8R,9S,13S,14S,17S)-13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
IMVEXXY
TX 004HR
17β-Estradiol E2
Destradiol
Innofem
Gynodiol
Fempatch
Estring
Elestrim
Sprediol
Vivelle-Dot
Compudose 100
Compudose 400
Zesteem
Evamist
Menostar
Estropause
Benzogynestry
Bio-E Gel
Estreva
Estredox
Estasorb
Alora
Estraderm MX
Estrapatch
FemSeven
Absorlent Matrix
Estrogel HBF
Femanest
Estradot
Estroclim
Estring Vaginal Ring
Ovocylin
Profoliol B
NSC 9895
Vivelle
Zumenon
Estraderm TTS 100
Gelestra
Vagifem
Sandrena 1
Divigel
Aerodiol
Encore
17β-Estradiol
Oesclim
Climara
Dermestril
Estroclim 50
Epiestriol 50
Estraderm TTS 50
13β-Methyl-1,3,5(10)-gonatriene-3,17β-ol
Climaderm
Evorel
Systen
Menorest
Oestrogel
Estraderm TTS
Estrogel
Compudose 200
E 2
Compudose 365
Estraderm
Compudose
Estrace
Estradiol-17β
17β-Oestradiol
Corpagen
Follicyclin
Aquadiol
Perlatanol
3,17β-Estradiol
3,17β-Dihydroxyestra-1,3,5(10)-triene
Oestra-1,3,5(10)-triene-3,17β-diol
(+)-3,17β-Estradiol
β-Estradiol
Estra-1,3,5(10)-triene-3,17-diol, (17β)-
Ginosedol
Estra-1,3,5(10)-triene-3,17β-diol
Theelin, dihydro-
Syndiol
Progynon DH
Progynon
Profoliol
Primofol
Ovocyclin
Ovastevol
Ovasterol
Ovahormon
Oestroglandol
Oestradiol
Oestergon
Nordicol
Macrodiol
Lamdiol
Gynoestryl
Gynergon
Femogen
Femestral
Estrovite
Dimenformon
Estraldine
3,17-Epidihydroxyestratriene
Diogynets
Diogyn
Dihydroxyestrin
Dihydrotheelin
Dihydromenformon
Dihydrofolliculin
Dihydrofollicular hormone
Beta-estradiol
Bardiol
Altrad
(17β)-Estra-1,3,5(10)-triene-3,17-diol
Estradiol
Estra-1,3,5(10)-triene-3,17-diol (17β)-
Identifiers:
SMILES:
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChI:
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/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 | 272.39 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Estradiol None | Legacy Database |
| cas-canonical-smile | OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(O)CCC34 None | Legacy Database |
| cas-inchi | InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=VOXZDWNPVJITMN-ZBRFXRBCSA-N None | Legacy Database |
| cas-melting-point | 173-179 °C None | Legacy Database |
| cas-name | Estradiol None | Legacy Database |
| wikipedia-name | Estradiol None | Legacy Database |
| LogP | 3.6092000000000026 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 272.3879999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 272.177630008 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 20 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 78.73060000000005 | RDKit |
