Metabolite Hydroxy Ritonavir
- Name
- Hydroxy Ritonavir
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- JN1D7K606N
- CAS number
- Not Available
- Weight
- Average: 736.944
Monoisotopic: 736.307674678 - Chemical Formula
- C37H48N6O6S2
- InChI Key
- CLEDZMPJHBBTNZ-QJANCWQKSA-N
- InChI
- InChI=1S/C37H48N6O6S2/c1-24(2)32(42-35(46)43(5)20-28-22-50-34(40-28)37(3,4)48)33(45)39-27(16-25-12-8-6-9-13-25)18-31(44)30(17-26-14-10-7-11-15-26)41-36(47)49-21-29-19-38-23-51-29/h6-15,19,22-24,27,30-32,44,48H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t27-,30-,31-,32-/m0/s1
- IUPAC Name
- (1,3-thiazol-5-yl)methyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-2-[({[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl}(methyl)carbamoyl)amino]-3-methylbutanamido]-1,6-diphenylhexan-2-yl]carbamate
- SMILES
- CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)(C)O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1
- Reactions
- Ritonavir Hydroxy Ritonavir
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 264.1481193 predictedDarkChem Lite v0.1.0 [M-H]- 268.0310193 predictedDarkChem Lite v0.1.0 [M-H]- 251.55441 predictedDeepCCS 1.0 (2019) [M+H]+ 257.7293193 predictedDarkChem Lite v0.1.0 [M+H]+ 262.5859193 predictedDarkChem Lite v0.1.0 [M+H]+ 253.37927 predictedDeepCCS 1.0 (2019) [M+Na]+ 257.8088193 predictedDarkChem Lite v0.1.0 [M+Na]+ 262.8222193 predictedDarkChem Lite v0.1.0 [M+Na]+ 259.32324 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061044
- ChemSpider
- 30778616
- ChEBI
- 172813
- ChEMBL
- CHEMBL3544628
- ZINC
- ZINC000072131413
- Predicted Properties
Property Value Source Water Solubility 0.00175 mg/mL ALOGPS logP 3.63 ALOGPS logP 4.16 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 13.18 Chemaxon pKa (Strongest Basic) 2.42 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 166.01 Å2 Chemaxon Rotatable Bond Count 18 Chemaxon Refractivity 196.3 m3·mol-1 Chemaxon Polarizability 77.11 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 Yes Chemaxon