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Estrone
CAS: 53-16-7 | C18H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53-16-7
Molecular Formula:
C18H22O2
Molecular Weight:
270.37199999999996 g/mol
Names and Synonyms:
Estrone
Estra-1,3,5(10)-trien-17-one, 3-hydroxy-
Estrone
3-Hydroxyestra-1,3,5(10)-trien-17-one
Aquacrine
Crinovaryl
Cristallovar
Crystogen
Destrone
Disynformon
Endofolliculina
1,3,5(10)-Estratrien-3-ol-17-one
Estrugenone
Estrusol
Femestrone injection
Femidyn
Folikrin
Folipex
Folisan
Follestrine
Follicular hormone
Folliculin
Follicunodis
Follidrin
Glandubolin
Hiestrone
Hormofollin
Hormovarine
3-Hydroxy-17-keto-estra-1,3,5-triene
Kestrone
Ketodestrin
Ketohydroxyestrin
Kolpon
Menagen
Menformon
Oestrin
Oestroform
Oestrone
Oestroperos
Ovifollin
Perlatan
Solliculin
Theelin
Thelykinin
Thynestron
Wynestron
Unden
3-Hydroxyoestra-1,3,5(10)-trien-17-one
3-Hydroxyestra-1,3,5(10)-triene-17-one
Estrovarin
Estron
Tokokin
Follestrol
Δ1,3,5(10)-Estratrien-3-ol-17-one
(+)-Estrone
Femestrone Inj.
Thelestrin
Fermidyn
NSC 9699
Folliculin (steroid)
WAY 164397
Folliculinum
(8R,9S,13S,14S)-3-Hydroxy-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-one
Identifiers:
SMILES:
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChI:
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,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 | 270.37 g/mol | Legacy Database |
| density | 1.24 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Estrone None | Legacy Database |
| cas-boiling-point | 154 °C None | Legacy Database |
| cas-canonical-smile | O=C1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C None | Legacy Database |
| cas-density | 1.236 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=DNXHEGUUPJUMQT-CBZIJGRNSA-N None | Legacy Database |
| cas-melting-point | 260.2 °C None | Legacy Database |
| cas-name | Estrone None | Legacy Database |
| wikipedia-name | Estrone None | Legacy Database |
| LogP | 3.817400000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 270.37199999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 270.161979944 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 | 1 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 | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 77.73080000000004 | RDKit |
