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Molecule
Abiraterone
CAS: 154229-19-3 · C24H31NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 154229-19-3
- Molecular Formula
- C24H31NO
- Molecular Mass
- 349.52 g/mol
Identifiers
CAS Registry Number
154229-19-3
SMILES
C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChI Key
GZOSMCIZMLWJML-VJLLXTKPSA-N
InChI
InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1
Names and Synonyms
- Abiraterone Synonym
- Androsta-5,16-dien-3-ol, 17-(3-pyridinyl)-, (3β)- Synonym
- (3β)-17-(3-Pyridinyl)androsta-5,16-dien-3-ol Synonym
- CB 7598 Synonym
- Abiraterone Synonym
- 17-(3-Pyridinyl)-androsta-5,16-dien-3β-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 349.52 g/mol | CAS Common Chemistry |
| 349.51800000000003 g/mol | RDKit | |
| 349.518 g/mol | RDKit | |
| Canonical SMILES | OC1CC2=CCC3C4CC=C(C=5C=NC=CC5)C4(C)CCC3C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GZOSMCIZMLWJML-VJLLXTKPSA-N | CAS Common Chemistry |
| Melting Point | 227-228 °C @ Solvent: Toluene | CAS Common Chemistry |
| Name | Abiraterone | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 5.398600000000005 | RDKit |
| 5.3986 | RDKit | |
| Molar Refractivity | 105.30680000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 349.240564612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 349.52 g/mol. Edit any field — others recompute live.
