Metabolite Nornalmefene 3-O-sulfate
- Name
- Nornalmefene 3-O-sulfate
- Description
- Not Available
- Structure
Structure for Nornalmefene 3-O-sulfate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 365.4
Monoisotopic: 365.09330851 - Chemical Formula
- C17H19NO6S
- InChI Key
- RBTDUZWLLUFTSZ-ISWURRPUSA-N
- InChI
- InChI=1S/C17H19NO6S/c1-9-4-5-17(19)12-8-10-2-3-11(24-25(20,21)22)14-13(10)16(17,6-7-18-12)15(9)23-14/h2-3,12,15,18-19H,1,4-8H2,(H,20,21,22)/t12-,15+,16+,17-/m1/s1
- IUPAC Name
- [(1S,5R,13S,17S)-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[C@]([H])(C4)[C@]1(O)CCC2=C
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 182.86153 predictedDeepCCS 1.0 (2019) [M+H]+ 185.2571 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.18672 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.58 mg/mL ALOGPS logP -1.1 ALOGPS logP -0.43 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) -1.8 Chemaxon pKa (Strongest Basic) 9.57 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 105.09 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 87.96 m3·mol-1 Chemaxon Polarizability 34.86 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