Metabolite EGT0002149
- Name
- EGT0002149
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 641.06
Monoisotopic: 640.192269 - Chemical Formula
- C30H37ClO13
- InChI Key
- VLTWEOGYQAUWPX-AXLOFEGASA-N
- InChI
- InChI=1S/C30H37ClO13/c31-19-8-3-15(12-16(19)11-14-1-4-17(5-2-14)40-9-10-41-18-6-7-18)26-25(37)27(21(33)20(13-32)42-26)43-30-24(36)22(34)23(35)28(44-30)29(38)39/h1-5,8,12,18,20-28,30,32-37H,6-7,9-11,13H2,(H,38,39)/t20-,21-,22+,23+,24-,25+,26+,27+,28+,30?/m1/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-{[(2S,3S,4R,5R,6R)-2-(4-chloro-3-{[4-(2-cyclopropoxyethoxy)phenyl]methyl}phenyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- OC[C@H]1O[C@H]([C@H](O)[C@@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H]1O)C1=CC=C(Cl)C(CC2=CC=C(OCCOC3CC3)C=C2)=C1
- Reactions
- Bexagliflozin EGT0002149
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.236 mg/mL ALOGPS logP 1.45 ALOGPS logP 0.72 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 3.2 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 204.83 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 150.72 m3·mol-1 Chemaxon Polarizability 64.24 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon