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Molecule
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
Identifiers
CAS Registry Number
72-33-3
SMILES
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C
InChI Key
IMSSROKUHAOUJS-MJCUULBUSA-N
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
Names and Synonyms
- Mestranol Common Name
- 19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-, (17α)- Synonym
- 19-Nor-17α-pregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy- Synonym
- (17α)-3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17-ol Synonym
- 33355 Synonym
- Ethynylestradiol 3-methyl ether Synonym
- 17α-Ethynylestradiol 3-methyl ether Synonym
- 17-Ethynyl-3-methoxy-1,3,5(10)-estratrien-17β-o1 Synonym
- 17α-Ethynyl-3-methoxy-17β-hydroxy-Δ1,3,5(10)-estratriene Synonym
- Mestranol Synonym
- 3-Methoxy-17α-ethinylestradiol Synonym
- 3-Methoxyethynylestradiol Synonym
- 3-Methoxy-19-nor-17α-pregna-1,3,5(10)-trien-20-yn-17-ol Synonym
- δ-MVE Synonym
- 3-Methoxy-17α-ethynylestradiol Synonym
- SC 4725 Synonym
- 17α-Ethinylestradiol 3-methyl ether Synonym
- Ethinylestradiol 3-methyl ether Synonym
- 3-Methoxy-19-nor-17α-pregna-1,3,5(10)-trien-20-yn-17β-ol Synonym
- 17α-Ethynylestradiol methyl ether Synonym
- 17-Ethynylestradiol 3-methyl ether Synonym
- 17-Ethynyl-3-methoxyestra-1,3,5(10)-trien-17β-ol Synonym
- 17α-Ethynyl-3-methoxy-1,3,5(10)-estratrien-17β-ol Synonym
- Norquen Synonym
- Ovastol Synonym
- 3-Methylethynylestradiol Synonym
- Ethynylestradiol methyl ether Synonym
- 3-O-Methylethynylestradiol Synonym
- 8027 C. B. Synonym
- Devocin Synonym
- Inostral Synonym
- Ethynylestradiol 3-monomethyl ether Synonym
- Menophase Synonym
- EE 3ME Synonym
- NSC 84032 Synonym
- 3-O-Methyl-17α-ethynylestradiol Synonym
- (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 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.44 g/mol | CAS Common Chemistry |
| 310.4370000000001 g/mol | RDKit | |
| 310.437 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 |
| 3.9156 | RDKit | |
| Molar Refractivity | 91.39380000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.619 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 310.193280072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 310.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H26O2.
