Metabolite ENB753
- Name
- ENB753
- Description
- Not Available
- Structure
Structure for ENB753
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 753.78
Monoisotopic: 753.305409735 - Chemical Formula
- C37H43F2N6O9
- InChI Key
- WRGXGFBZPCARCT-QQCKRJADSA-O
- InChI
- InChI=1S/C37H42F2N6O9/c1-44-8-9-45(18-29(44)53-37-32(48)30(46)31(47)33(54-37)36(50)51)24-3-4-25(28(17-24)40-23-6-10-52-11-7-23)35(49)41-34-26-15-19(2-5-27(26)42-43-34)12-20-13-21(38)16-22(39)14-20/h2-5,13-17,23,29-33,37,40,46-48H,6-12,18H2,1H3,(H,50,51)(H2,41,42,43,49)/p+1/t29?,30-,31-,32+,33-,37?/m0/s1
- IUPAC Name
- 2-{[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4-[4-({5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}carbamoyl)-3-[(oxan-4-yl)amino]phenyl]-1-methylpiperazin-1-ium
- SMILES
- [H][N+]1(C)CCN(CC1OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC=C(C(=O)NC2=NNC3=CC=C(CC4=CC(F)=CC(F)=C4)C=C23)C(NC2CCOCC2)=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 242.10887 predictedDeepCCS 1.0 (2019) [M+H]+ 244.20363 predictedDeepCCS 1.0 (2019) [M+Na]+ 250.60112 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0314 mg/mL ALOGPS logP 2.43 ALOGPS logP 1.51 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 3.39 Chemaxon pKa (Strongest Basic) 5.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 203.17 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 205.57 m3·mol-1 Chemaxon Polarizability 76.78 Å3 Chemaxon Number of Rings 7 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon