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Molecule
Trilostane
CAS: 13647-35-3 · C20H27NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13647-35-3
- Molecular Formula
- C20H27NO3
- Molecular Mass
- 329.44 g/mol
Identifiers
CAS Registry Number
13647-35-3
SMILES
C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O
InChI Key
KVJXBPDAXMEYOA-CXANFOAXSA-N
InChI
InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1
Names and Synonyms
- Trilostane Common Name
- Androst-2-ene-2-carbonitrile, 4,5-epoxy-3,17-dihydroxy-, (4α,5α,17β)- Synonym
- (4α,5α,17β)-4,5-Epoxy-3,17-dihydroxyandrost-2-ene-2-carbonitrile Synonym
- Trilostane Synonym
- Win 24540 Synonym
- Modrenal Synonym
- Modrefen Synonym
- Desopan Synonym
- Modrastane Synonym
- Vetoryl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.44 g/mol | CAS Common Chemistry |
| 329.44000000000005 g/mol | RDKit | |
| Canonical SMILES | N#CC1=C(O)C2OC32CCC4C5CCC(O)C5(C)CCC4C3(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KVJXBPDAXMEYOA-CXANFOAXSA-N | CAS Common Chemistry |
| Melting Point | 264 °C (decomp) | CAS Common Chemistry |
| Name | Trilostane | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 76.78 Ų | RDKit |
| LogP | 3.466880000000002 | RDKit |
| 3.4669 | RDKit | |
| Molar Refractivity | 87.88160000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.85 | RDKit |
| Exact Mass | 329.199093724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 329.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H27NO3.
