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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
Names and Synonyms:
Trilostane
Androst-2-ene-2-carbonitrile, 4,5-epoxy-3,17-dihydroxy-, (4α,5α,17β)-
(4α,5α,17β)-4,5-Epoxy-3,17-dihydroxyandrost-2-ene-2-carbonitrile
Trilostane
Win 24540
Modrenal
Modrefen
Desopan
Modrastane
Vetoryl
Identifiers:
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:
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
Key Properties
Melting Point
264 °C (decomp)
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 | 329.44 g/mol | CAS Common Chemistry |
| 329.44000000000005 g/mol | RDKit | |
| 329.199093724 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 |
| Molar Refractivity | 87.88160000000005 | RDKit |
