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Mestranol
CAS: 72-33-3 | C21H26O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
72-33-3
Molecular Formula:
C21H26O2
Molecular Mass:
310.44 g/mol
Names and Synonyms:
Mestranol
19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-, (17α)-
19-Nor-17α-pregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-
(17α)-3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17-ol
33355
Ethynylestradiol 3-methyl ether
17α-Ethynylestradiol 3-methyl ether
17-Ethynyl-3-methoxy-1,3,5(10)-estratrien-17β-o1
17α-Ethynyl-3-methoxy-17β-hydroxy-Δ1,3,5(10)-estratriene
Mestranol
3-Methoxy-17α-ethinylestradiol
3-Methoxyethynylestradiol
3-Methoxy-19-nor-17α-pregna-1,3,5(10)-trien-20-yn-17-ol
δ-MVE
3-Methoxy-17α-ethynylestradiol
SC 4725
17α-Ethinylestradiol 3-methyl ether
Ethinylestradiol 3-methyl ether
3-Methoxy-19-nor-17α-pregna-1,3,5(10)-trien-20-yn-17β-ol
17α-Ethynylestradiol methyl ether
17-Ethynylestradiol 3-methyl ether
17-Ethynyl-3-methoxyestra-1,3,5(10)-trien-17β-ol
17α-Ethynyl-3-methoxy-1,3,5(10)-estratrien-17β-ol
Norquen
Ovastol
3-Methylethynylestradiol
Ethynylestradiol methyl ether
3-O-Methylethynylestradiol
8027 C. B.
Devocin
Inostral
Ethynylestradiol 3-monomethyl ether
Menophase
EE 3ME
NSC 84032
3-O-Methyl-17α-ethynylestradiol
(8R,9S,13S,14S,17R)-17-Ethynyl-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol
Identifiers:
SMILES:
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C
InChI:
InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1
Key Properties
Melting Point
150-151 °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 | 310.44 g/mol | CAS Common Chemistry |
| 310.4370000000001 g/mol | RDKit | |
| 310.193280072 g/mol | RDKit | |
| Canonical SMILES | C#CC1(O)CCC2C3CCC4=CC(OC)=CC=C4C3CCC21C | CAS Common Chemistry |
| InChI | InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IMSSROKUHAOUJS-MJCUULBUSA-N | CAS Common Chemistry |
| Melting Point | 150-151 °C | CAS Common Chemistry |
| Name | Mestranol | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 3.915600000000003 | RDKit |
| Molar Refractivity | 91.39380000000006 | RDKit |
