Abiraterone
CAS Number: 154229-19-3
Molecular Mass: 349.5 g/mol
Formula: C24H31NO
Smiles: C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
Synonymes:
Abiraterone, 154229-19-3, CB 7598, CB-7598, 17-(3-Pyridyl)androsta-5,16-dien-3beta-ol, CB7598, Abiraterona, 17-(pyridin-3-yl)androsta-5,16-dien-3beta-ol, G819A456D0, NSC-741232, (3beta)-17-(pyridin-3-yl)androsta-5,16-dien-3-ol, (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol, Androsta-5,16-dien-3-ol, 17-(3-pyridinyl)-, (3beta)-, CHEBI:68642, DTXSID80879993, abirateronum, (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta(a)phenanthren-3-ol, RefChem:57133, L02BX03, DTXCID501021626, (3beta)-17-(3-pyridinyl)-androsta-5,16-dien-3-ol, Abiraterone (CB-7598), MFCD00924100, (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(pyridin-3-yl)-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, CHEMBL254328, 17-(3-Pyridyl)androsta-5,16-dien-3.beta.-ol, (3beta)-17-(3-Pyridinyl)androsta-5,16-dien-3-ol, Abiraterone [INN:BAN], (3-beta)-17-(3-Pyridinyl)-androsta-5,16-dien-3-ol, Abirateron, , UNII-G819A456D0, Abiraterone, CB 7598, (3beta)-17-(3-Pyridinyl)androsta-5,16-dien-3-ol, 17-(3-Pyridinyl)-androsta-5,16-dien-3beta-ol, 154229-19-3 (Abiraterone), Androsta-5,16-dien-3-ol, 17-(3-pyridinyl)-, (3b)-, Abiraterone (Standard), ABIRATERONE [MI], ABIRATERONE [INN], ABIRATERONE [VANDF], CB 7630 [as acetate], SCHEMBL61108, ABIRATERONE [WHO-DD], MLS006010235, US9487554, Abiraterone, GTPL6745, orb1300971, orb3141293, Abiraterone - Bio-X trade mark, SCHEMBL29359971, BDBM25458, EX-A106, GZOSMCIZMLWJML-VJLLXTKPSA-N, ABIRATERONE [USP IMPURITY], GLXC-07971, EBC-13814, HY-70013R, NSC749226, s1123, AKOS005146525, CS-0156, DB05812, ES-0045, FA16899, NSC 741232, NSC-749226, US9611270, Example 5, abiraterone, (3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1-(pyridin-3-yl)-3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol, (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(3-pyridyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol, (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(pyridin-3-yl)-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol., AC-25764, BA164060, HY-70013, SMR002530050, A2868, 17-(3-Pyridyl)androsta-5.16-dien-3beta-ol, EN300-311691, AB01274738-01, AB01274738_02, F222701, Q321431, SR-01000941584, (3b)-17-(3-Pyridinyl)androsta-5,16-dien-3-ol, SR-01000941584-1, (3|_)-17-(3-Pyridinyl)androsta-5,16-dien-3-ol, BRD-K50071428-001-01-7, BRD-K50071428-001-03-3, Z2301684603, 17-(PYRIDIN-3-YL)ANDROSTA-5,16-DIEN-3.BETA.-OL, Zytiga, (3b)-17-(3-Pyridinyl)androsta-5,16-dien-3-ol, Abiraterone/(3|A)-17-(Pyridin-3-yl)-androsta-5,16-dien-3-ol, ANDROSTA-5,16-DIEN-3-OL, 17-(3-PYRIDINYL)-(3.BETA.)-, (1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-5-ol
Bioactivity: -
Solubility in Different Solvents
| Solvent | Temperature [K] | Crystal form | Solubility [mg/mL] | Reference |
|---|---|---|---|---|
| 1-Propanol | 296.0 | - | 8.292 | [373] |
| 1-Propanol | 310.0 | - | 11.79 | [373] |
| Acetonitrile | 296.0 | - | 0.2947 | [373] |
| Acetonitrile | 310.0 | - | 0.4204 | [373] |
| Ethanol | 296.0 | - | 6.086 | [373] |
| Ethanol | 310.0 | - | 7.388 | [373] |
| Isopropanol | 296.0 | - | 7.651 | [373] |
| Isopropanol | 310.0 | - | 6.736 | [373] |
| Methanol | 296.0 | - | 4.496 | [373] |
| Methanol | 310.0 | - | 5.551 | [373] |
| Tetrahydrofuran | 296.0 | - | 10.69 | [373] |
| Tetrahydrofuran | 310.0 | - | 16.63 | [373] |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 857.2804 |
| PMI2 | 5643.7632 |
| PMI3 | 6045.6511 |
| NPR1 | 0.1418 |
| NPR2 | 0.9335 |
| RadiusOfGyration | 4.2366 |
| InertialShapeFactor | 0.0011 |
| Eccentricity | 0.9899 |
| Asphericity | 0.6351 |
| SpherocityIndex | 0.2087 |
| PBF | 0.8740 |