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Abiraterone Acetate
CAS: 154229-18-2 | C26H33NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
154229-18-2
Molecular Formula:
C26H33NO2
Molecular Mass:
391.56 g/mol
Names and Synonyms:
Abiraterone Acetate
Androsta-5,16-dien-3-ol, 17-(3-pyridinyl)-, acetate (ester), (3β)-
CB 7630
Abiraterone acetate
Zytiga
(3β)-17-(3-Pyridinyl)androsta-5,16-dien-3-yl acetate
Identifiers:
SMILES:
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChI:
InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1
Key Properties
Melting Point
144-145 °C @ Solvent: Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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 | 391.56 g/mol | CAS Common Chemistry |
| 391.5550000000001 g/mol | RDKit | |
| 391.25112929600004 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2=CCC3C4CC=C(C=5C=NC=CC5)C4(C)CCC3C2(C)CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UVIQSJCZCSLXRZ-UBUQANBQSA-N | CAS Common Chemistry |
| Melting Point | 144-145 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | Abiraterone acetate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| LogP | 5.9694000000000065 | RDKit |
| Molar Refractivity | 114.85400000000007 | RDKit |
