Metabolite Abiraterone sulfate
- Name
- Abiraterone sulfate
- Description
- Not Available
- Structure
Structure for Abiraterone sulfate
- Synonyms
- (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-YL HYDROGEN SULFATE / ABIRATERONE METABOLITE M12
- UNII
- WZ5U45K71V
- CAS number
- Not Available
- Weight
- Average: 429.58
Monoisotopic: 429.197379656 - Chemical Formula
- C24H31NO4S
- InChI Key
- LUQSJWRTYLGZJB-VJLLXTKPSA-N
- InChI
- InChI=1S/C24H31NO4S/c1-23-11-9-18(29-30(26,27)28)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/h3-5,7,13,15,18-19,21-22H,6,8-12,14H2,1-2H3,(H,26,27,28)/t18-,19-,21-,22-,23-,24+/m0/s1
- IUPAC Name
- [(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-yl]oxidanesulfonic acid
- SMILES
- [H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS(O)(=O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Human Metabolome Database
- HMDB0060584
- ChemSpider
- 52083975
- ChEBI
- 175481
- ZINC
- ZINC000077269415
- Predicted Properties
Property Value Source logP 1.86 Chemaxon pKa (Strongest Acidic) -1.4 Chemaxon pKa (Strongest Basic) 4.81 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 76.49 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 117.29 m3·mol-1 Chemaxon Polarizability 47.88 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon