Metabolite Morphine ethereal sulfate
- Name
- Morphine ethereal sulfate
- Description
- Not Available
- Structure
Structure for Morphine ethereal sulfate
- 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][C@@]12OC3=C(OS([O-])(=O)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OS([O-])(=O)=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 187.01149 predictedDeepCCS 1.0 (2019) [M+H]+ 189.19376 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.10628 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.496 mg/mL ALOGPS logP 0.1 ALOGPS logP -2.4 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) -2.5 Chemaxon pKa (Strongest Basic) 9.09 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 145.33 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 97.86 m3·mol-1 Chemaxon Polarizability 39.46 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon