Metabolite monohydroxy-vorapaxar (M20)
- Name
- monohydroxy-vorapaxar (M20)
- Description
- Not Available
- Structure
Structure for monohydroxy-vorapaxar (M20)
- Synonyms
- Not Available
- UNII
- 9D8C5T8E6W
- CAS number
- Not Available
- Weight
- Average: 508.59
Monoisotopic: 508.237350334 - Chemical Formula
- C29H33FN2O5
- InChI Key
- ZHYYTGYLGLSISZ-VERGWIBFSA-N
- InChI
- InChI=1S/C29H33FN2O5/c1-17-27-25(10-7-22-6-5-19(16-31-22)18-3-2-4-21(30)13-18)24-9-8-23(32-29(35)36-12-11-33)14-20(24)15-26(27)28(34)37-17/h2-7,10,13,16-17,20,23-27,33H,8-9,11-12,14-15H2,1H3,(H,32,35)/b10-7+/t17-,20+,23-,24-,25+,26-,27+/m1/s1
- IUPAC Name
- (3R,3aS,4S,4aR,7R,8aR,9aR)-4-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-7-{[hydroxy(2-hydroxyethoxy)methylidene]amino}-3-methyl-dodecahydronaphtho[2,3-c]furan-1-one
- SMILES
- [H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@@]([H])(CC[C@@]12[H])N=C(O)OCCO)C1=NC=C(C=C1)C1=CC(F)=CC=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 215.72556 predictedDeepCCS 1.0 (2019) [M+H]+ 217.62097 predictedDeepCCS 1.0 (2019) [M+Na]+ 223.62286 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 34988514
- ChEMBL
- CHEMBL3542381
- ZINC
- ZINC000139958338
- Predicted Properties
Property Value Source Water Solubility 0.00204 mg/mL ALOGPS logP 4.11 ALOGPS logP 3.98 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 3.83 Chemaxon pKa (Strongest Basic) 4.49 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 101.24 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 136.86 m3·mol-1 Chemaxon Polarizability 55.81 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon