Metabolite abiraterone sulfate

Name
abiraterone sulfate
HMDB ID
HMDB60584
Description
Not Available
Structure
Thumb
CAS number
Not Available
Weight
Average: 429.572
Monoisotopic: 429.197379175
Chemical Formula
C24H31NO4S
InChI Key
LUQSJWRTYLGZJB-ZHVNYGEGSA-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
[(1S,2R,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-5-yl]oxidanesulfonic acid
SMILES
C[[email protected]]12CC[[email protected]]3[[email protected]@H](CC=C4CC(CC[[email protected]]34C)OS(O)(=O)=O)[[email protected]@H]1CC=C2C1=CN=CC=C1
Reactions
Predicted Properties
PropertyValueSource
Water Solubility0.00104 mg/mLALOGPS
logP1.55ALOGPS
logP1.86ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)-1.4ChemAxon
pKa (Strongest Basic)4.81ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area76.49 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity117.29 m3·mol-1ChemAxon
Polarizability48.06 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon