Metabolite M10 (GW694301X)
- Name
- M10 (GW694301X)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 1W3NSQ8V5D
- CAS number
- Not Available
- Weight
- Average: 490.5
Monoisotopic: 490.180309568 - Chemical Formula
- C26H28F2O7
- InChI Key
- QOANMINPJDURAZ-VEGHOPOESA-N
- InChI
- InChI=1S/C26H28F2O7/c1-13-9-15-16-11-18(27)17-10-14(29)6-7-23(17,2)25(16,28)20(30)12-24(15,3)26(13,22(32)33)35-21(31)19-5-4-8-34-19/h4-8,10,13,15-16,18,20,30H,9,11-12H2,1-3H3,(H,32,33)/t13-,15+,16+,18+,20+,23+,24+,25+,26+/m1/s1
- IUPAC Name
- (1R,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-1-(furan-2-carbonyloxy)-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1-carboxylic acid
- SMILES
- [H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
- Reactions
- Fluticasone furoate M10 (GW694301X)
- M10 (GW694301X) M26 fluticasone furoate
- Fluticasone furoate M10 (GW694301X)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 205.98425 predictedDeepCCS 1.0 (2019) [M+H]+ 207.80914 predictedDeepCCS 1.0 (2019) [M+Na]+ 213.77196 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8338930
- Predicted Properties
Property Value Source Water Solubility 0.0608 mg/mL ALOGPS logP 2.56 ALOGPS logP 3.39 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 4.57 Chemaxon pKa (Strongest Basic) -3.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 114.04 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 119.28 m3·mol-1 Chemaxon Polarizability 47.54 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