Metabolite 11-beta-Hydroxyandrosterone-3-glucuronide

Name
11-beta-Hydroxyandrosterone-3-glucuronide
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 482.5638
Monoisotopic: 482.251582814
Chemical Formula
C25H38O9
InChI Key
BRPLOVMHAFXVOQ-HUMIJZDLSA-N
InChI
InChI=1S/C25H38O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-15,17-21,23,26,28-30H,3-10H2,1-2H3,(H,31,32)/t11-,12+,13-,14-,15-,17+,18-,19-,20+,21-,23+,24-,25-/m0/s1
IUPAC Name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5R,7S,10S,11S,15S,17S)-17-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}oxane-2-carboxylic acid
SMILES
Reactions
External Links
Human Metabolome Database
HMDB0010351
ChemSpider
30776591
ChEBI
88733
Predicted Properties
PropertyValueSource
Water Solubility0.777 mg/mLALOGPS
logP0.8ALOGPS
logP1.01ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.47ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.75 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity117.68 m3·mol-1ChemAxon
Polarizability50.35 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon