Metabolite Letrozole carbinol glucuronide metabolite
- Name
- Letrozole carbinol glucuronide metabolite
- Description
- Not Available
- Structure
Structure for Letrozole carbinol glucuronide metabolite
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 410.382
Monoisotopic: 410.111400928 - Chemical Formula
- C21H18N2O7
- InChI Key
- IPWWFVALEDKGPE-IFHXMIEPSA-N
- InChI
- InChI=1S/C21H18N2O7/c22-9-11-1-5-13(6-2-11)18(14-7-3-12(10-23)4-8-14)29-21-17(26)15(24)16(25)19(30-21)20(27)28/h1-8,15-19,21,24-26H,(H,27,28)/t15-,16-,17+,19-,21?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-[bis(4-cyanophenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- O[C@@H]1[C@@H](O)C(OC(C2=CC=C(C=C2)C#N)C2=CC=C(C=C2)C#N)O[C@@H]([C@H]1O)C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 186.30913 predictedDeepCCS 1.0 (2019) [M+H]+ 188.7047 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.74738 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.247 mg/mL ALOGPS logP 1.13 ALOGPS logP 1.25 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 3.25 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 164.03 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 100.88 m3·mol-1 Chemaxon Polarizability 39.71 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon