Metabolite N-Desmethylrosuvastatin

Name
N-Desmethylrosuvastatin
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 467.51
Monoisotopic: 467.152634906
Chemical Formula
C21H26FN3O6S
InChI Key
DJUKMHIJCDJSIJ-FHQWLQQXSA-N
InChI
InChI=1S/C21H26FN3O6S/c1-12(2)19-17(9-8-15(26)10-16(27)11-18(28)29)20(13-4-6-14(22)7-5-13)24-21(23-19)25-32(3,30)31/h4-9,12,15-16,26-27H,10-11H2,1-3H3,(H,28,29)(H,23,24,25)/b9-8+/t15-,16-/m0/s1
IUPAC Name
(3S,5R,6E)-7-[4-(4-fluorophenyl)-2-methanesulfonamido-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILES
CC(C)C1=C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)C(=NC(NS(C)(=O)=O)=N1)C1=CC=C(F)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000900000-e7a58e54b8fb5b69ac08
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-1000-3001900000-9f78e2b2fbfbe19b9ac0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-1004900000-f487dd44db5d4b9f51e6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0nml-6019500000-e40b85314034da93a41b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-3049300000-c302fa2d880367e77c84
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052g-6009200000-5a726516c0ccb6b9a284
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-209.7133
predicted
DeepCCS 1.0 (2019)
[M+H]+212.10886
predicted
DeepCCS 1.0 (2019)
[M+Na]+218.02138
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0632 mg/mLALOGPS
logP1.74ALOGPS
logP1.7Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)4Chemaxon
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area149.71 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity116.54 m3·mol-1Chemaxon
Polarizability46.42 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon