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Molecule
Testolactone
CAS: 968-93-4 · C19H24O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 968-93-4
- Molecular Formula
- C19H24O3
- Molecular Mass
- 300.40 g/mol
Identifiers
CAS Registry Number
968-93-4
SMILES
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12
InChI Key
BPEWUONYVDABNZ-DZBHQSCQSA-N
InChI
InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1
Names and Synonyms
- Testolactone Common Name
- 2H-Phenanthro[2,1-b]pyran-2,8(4bH)-dione, 3,4,4a,5,6,10a,10b,11,12,12a-decahydro-10a,12a-dimethyl-, (4aS,4bR,10aR,10bS,12aS)- Synonym
- 13,17-Secoandrosta-1,4-dien-17-oic acid, 13-hydroxy-3-oxo-, δ-lactone Synonym
- D-Homo-17a-oxaandrosta-1,4-diene-3,17-dione Synonym
- Testololactone, 1-dehydro- Synonym
- (4aS,4bR,10aR,10bS,12aS)-3,4,4a,5,6,10a,10b,11,12,12a-Decahydro-10a,12a-dimethyl-2H-phenanthro[2,1-b]pyran-2,8(4bH)-dione Synonym
- SQ 9538 Synonym
- 1-Dehydrotestololactone Synonym
- 1,2-Didehydrotestololactone Synonym
- 17a-Oxa-D-homo-1,4-androstadiene-3,17-dione Synonym
- Teslac Synonym
- Testolactone Synonym
- Δ1-Testololactone Synonym
- Δ1-Dehydrotestololactone Synonym
- 1,2-Dehydrotestololactone Synonym
- Fludestrin Synonym
- Teolit Synonym
- Teslak Synonym
- Testolacton Synonym
- Δ1-Testolactone Synonym
- 2H-Phenanthro[2,1-b]pyran-2,8(4bH)-dione, 3,4,4a,5,6,10a,10b,11,12,12a-decahydro-10a,12a-dimethyl-, [4aS-(4aα,4bβ,10aβ,10bα,12aβ)]- Synonym
- NSC 23759 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.40 g/mol | CAS Common Chemistry |
| 300.3980000000001 g/mol | RDKit | |
| 300.398 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C2CCC4(OC(=O)CCC34)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BPEWUONYVDABNZ-DZBHQSCQSA-N | CAS Common Chemistry |
| Melting Point | 218-219 °C | CAS Common Chemistry |
| Name | Testolactone | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 3.5899000000000028 | RDKit |
| 3.5899 | RDKit | |
| Molar Refractivity | 83.00600000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6842 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 300.17254462799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
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 = 300.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H24O3.
