Metabolite M-I-G
- Name
- M-I-G
- Description
- Not Available
- Structure
Structure for M-I-G
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 523.46
Monoisotopic: 523.082269189 - Chemical Formula
- C22H20FN2O10S
- InChI Key
- YIXJDSLOPUJKNA-CTNWFZKLSA-N
- InChI
- InChI=1S/C22H20FN2O10S/c23-14-6-2-1-5-13(14)15-8-11(10-25(15)36(33,34)12-4-3-7-24-9-12)21(31)35-19(20(29)30)17(27)16(26)18(28)22(35)32/h1-10,16-19,22,26-28,32H,(H,29,30)/t16-,17-,18+,19-,22?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-1-[5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrole-3-carbonyl]-3,4,5,6-tetrahydroxy-1lambda3-oxane-2-carboxylic acid
- SMILES
- O[C@@H]1[C@@H](O)C(O)[O]([C@@H]([C@H]1O)C(O)=O)C(=O)C1=CN(C(=C1)C1=CC=CC=C1F)S(=O)(=O)C1=CC=CN=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.325 mg/mL ALOGPS logP -0.32 ALOGPS logS -3.2 ALOGPS Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 200.84 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 129.18 m3·mol-1 Chemaxon Polarizability 47.3 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon