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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-052b-9651428300-a8373b3458cb5b82b081
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0019-0593200500-626a65695a3b8c7def43
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-2119108700-0b28cf314c2a5ea885ff
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-1940000000-2c02b0b80c91291979f0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0321932100-3bd42ba5cfce83fcbc95
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-3941413100-6a7e780229cf2a7900aa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-07vi-2900314200-70dd6b8c2f01b75bda1f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-264.1481193
predicted
DarkChem Lite v0.1.0
[M-H]-268.0310193
predicted
DarkChem Lite v0.1.0
[M-H]-251.55441
predicted
DeepCCS 1.0 (2019)
[M+H]+257.7293193
predicted
DarkChem Lite v0.1.0
[M+H]+262.5859193
predicted
DarkChem Lite v0.1.0
[M+H]+253.37927
predicted
DeepCCS 1.0 (2019)
[M+Na]+257.8088193
predicted
DarkChem Lite v0.1.0
[M+Na]+262.8222193
predicted
DarkChem Lite v0.1.0
[M+Na]+259.32324
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061044
ChemSpider
30778616
ChEBI
172813
ChEMBL
CHEMBL3544628
ZINC
ZINC000072131413
Predicted Properties
PropertyValueSource
Water Solubility0.00175 mg/mLALOGPS
logP3.63ALOGPS
logP4.16Chemaxon
logS-5.6ALOGPS
pKa (Strongest Acidic)13.18Chemaxon
pKa (Strongest Basic)2.42Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area166.01 Å2Chemaxon
Rotatable Bond Count18Chemaxon
Refractivity196.3 m3·mol-1Chemaxon
Polarizability77.11 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon