Metabolite Morphine ethereal sulfate

Name
Morphine ethereal sulfate
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 443.44
Monoisotopic: 443.035570639
Chemical Formula
C17H17NO9S2
InChI Key
AUFCIZAOKKPTPQ-KBQPJGBKSA-L
InChI
InChI=1S/C17H19NO9S2/c1-18-7-6-17-10-3-5-13(27-29(22,23)24)16(17)25-15-12(26-28(19,20)21)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16H,6-8H2,1H3,(H,19,20,21)(H,22,23,24)/p-2/t10-,11+,13-,16-,17-/m0/s1
IUPAC Name
(1S,5R,13R,14S,17R)-4-methyl-10-(sulfonatooxy)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-yl sulfate
SMILES
[H][[email protected]@]12OC3=C(OS([O-])(=O)=O)C=CC4=C3[[email protected]@]11CCN(C)[[email protected]]([H])(C4)[[email protected]]1([H])C=C[[email protected]@H]2OS([O-])(=O)=O
Reactions
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.496 mg/mLALOGPS
logP0.1ALOGPS
logP-2.4ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)9.09ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area145.33 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity97.86 m3·mol-1ChemAxon
Polarizability39.46 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon