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Molecule
Galeterone
CAS: 851983-85-2 · C26H32N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 851983-85-2
- Molecular Formula
- C26H32N2O
- Molecular Mass
- 388.56 g/mol
Identifiers
CAS Registry Number
851983-85-2
SMILES
C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChI Key
PAFKTGFSEFKSQG-PAASFTFBSA-N
InChI
InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1
Names and Synonyms
- Galeterone Common Name
- Androsta-5,16-dien-3-ol, 17-(1H-benzimidazol-1-yl)-, (3β)- Synonym
- (3β)-17-(1H-Benzimidazol-1-yl)androsta-5,16-dien-3-ol Synonym
- VN/124-1 Synonym
- VN 124 Synonym
- Galeterone Synonym
- TOK 001 Synonym
- Galaterone Synonym
- TK-001 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.56 g/mol | CAS Common Chemistry |
| 388.55500000000006 g/mol | RDKit | |
| 388.555 g/mol | RDKit | |
| 389.563 g/mol | chempirical lib | |
| Canonical SMILES | OC1CC2=CCC3C4CC=C(N5C=NC=6C=CC=CC65)C4(C)CCC3C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PAFKTGFSEFKSQG-PAASFTFBSA-N | CAS Common Chemistry |
| Melting Point | 189-190 °C @ Solvent: Ethyl acetate, Methanol | CAS Common Chemistry |
| Name | Galeterone | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | 5.810800000000006 | RDKit |
| 5.8108 | RDKit | |
| 6.0 | chempirical lib | |
| Molar Refractivity | 117.09880000000007 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5769 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 388.25146364399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 388.56 g/mol. Edit any field — others recompute live.
