Metabolite 16alpha-butyrloxyprednisolone

Name
16alpha-butyrloxyprednisolone
Description
Not Available
Structure
Synonyms
Not Available
UNII
Y8WU33GU4G
CAS number
Not Available
Weight
Average: 446.54
Monoisotopic: 446.230453435
Chemical Formula
C25H34O7
InChI Key
MNVQDRXNQLFAHB-OTUUEPHNSA-N
InChI
InChI=1S/C25H34O7/c1-4-5-21(30)32-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31)19(29)13-26/h8-10,16-18,20,22,26,28,31H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,22+,23-,24-,25+/m0/s1
IUPAC Name
(1S,2R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl butanoate
SMILES
[H][C@@]12C[C@@H](OC(=O)CCC)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Reactions
ChemSpider
32675216
Predicted Properties
PropertyValueSource
Water Solubility0.131 mg/mLALOGPS
logP1.98ALOGPS
logP1.78ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)11.73ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.13 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity118.23 m3·mol-1ChemAxon
Polarizability48.11 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon