Metabolite Nalmefene 3-O-sulfate
- Name
- Nalmefene 3-O-sulfate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 419.49
Monoisotopic: 419.140258703 - Chemical Formula
- C21H25NO6S
- InChI Key
- RLONCJTWKMEFAK-MBPVOVBZSA-N
- InChI
- InChI=1S/C21H25NO6S/c1-12-6-7-21(23)16-10-14-4-5-15(28-29(24,25)26)18-17(14)20(21,19(12)27-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23H,1-3,6-11H2,(H,24,25,26)/t16-,19+,20+,21-/m1/s1
- IUPAC Name
- [(1S,5R,13S,17S)-4-(cyclopropylmethyl)-17-hydroxy-14-methylidene-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-10-yl]oxidanesulfonic acid
- SMILES
- [H][C@@]12OC3=C(OS(O)(=O)=O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=C
- Reactions
- Nalmefene Nalmefene 3-O-sulfate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 204.09488 predictedDeepCCS 1.0 (2019) [M+H]+ 206.49045 predictedDeepCCS 1.0 (2019) [M+Na]+ 212.55315 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.726 mg/mL ALOGPS logP 0.44 ALOGPS logP 0.48 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) -1.9 Chemaxon pKa (Strongest Basic) 9.72 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 96.3 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 105.2 m3·mol-1 Chemaxon Polarizability 42.68 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon