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Molecule
Nestorone
CAS: 7759-35-5 · C23H30O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7759-35-5
- Molecular Formula
- C23H30O4
- Molecular Mass
- 370.49 g/mol
Identifiers
CAS Registry Number
7759-35-5
SMILES
C=C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O
InChI Key
CKFBRGLGTWAVLG-GOMYTPFNSA-N
InChI
InChI=1S/C23H30O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12,18-21H,1,5-11H2,2-4H3/t18-,19+,20+,21-,22-,23-/m0/s1
Names and Synonyms
- Nestorone Synonym
- 19-Norpregn-4-ene-3,20-dione, 17-(acetyloxy)-16-methylene- Synonym
- 19-Norpregn-4-ene-3,20-dione, 17-hydroxy-16-methylene-, acetate Synonym
- 17-(Acetyloxy)-16-methylene-19-norpregn-4-ene-3,20-dione Synonym
- 16-Methylene-17α-hydroxy-19-nor-4-pregnene-3,20-dione 17-acetate Synonym
- ST 1435 Synonym
- Nestorone Synonym
- 16-Methylene-17α-acetoxy-19-nor-pregn-4-ene-3,20-dione Synonym
- Elcometrine Synonym
- Segesterone acetate Synonym
- Nestorone acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.49 g/mol | CAS Common Chemistry |
| 370.4890000000001 g/mol | RDKit | |
| 370.489 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1(C(=O)C)C(=C)CC2C3CCC4=CC(=O)CCC4C3CCC21C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H30O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12,18-21H,1,5-11H2,2-4H3/t18-,19+,20+,21-,22-,23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CKFBRGLGTWAVLG-GOMYTPFNSA-N | CAS Common Chemistry |
| Name | Nestorone | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.440000000000005 Ų | RDKit |
| 60.44 Ų | RDKit | |
| LogP | 4.185200000000004 | RDKit |
| 4.1852 | RDKit | |
| Molar Refractivity | 101.79400000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6957 | RDKit |
| 0.7 | chempirical lib | |
| Exact Mass | 370.21440943999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 370.49 g/mol. Edit any field — others recompute live.
