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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.

External Resources

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

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