Metabolite omega-hydroxyfinasteride

Name
omega-hydroxyfinasteride
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 374.517
Monoisotopic: 374.256942964
Chemical Formula
C22H34N2O3
InChI Key
LVMYOUOJYSDZSC-UHFFFAOYSA-N
InChI
InChI=1S/C22H34N2O3/c1-20(2,27)24-19(26)16-7-6-14-13-5-8-17-22(4,12-10-18(25)23-17)15(13)9-11-21(14,16)3/h10,12-17,27H,5-9,11H2,1-4H3,(H,23,25)(H,24,26)
IUPAC Name
2-hydroxy-N-(2-hydroxypropan-2-yl)-4a,6a-dimethyl-4aH,4bH,5H,6H,6aH,7H,8H,9H,9aH,9bH,10H,11H,11aH-indeno[5,4-f]quinoline-7-carboximidic acid
SMILES
CC(C)(O)N=C(O)C1CCC2C3CCC4N=C(O)C=CC4(C)C3CCC12C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-3498000000-6dfd2a1a08a27d6352e9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0129000000-03229358d9188c07832f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1009000000-829b620a58e419ee02ba
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-2196000000-841e2da1612373d8b3d7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0059000000-c4730784d91b2141d4e6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-4089000000-9a5a1b851f809e08438d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0594000000-06e0edf97dd6126d5684
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-200.9646949
predicted
DarkChem Lite v0.1.0
[M-H]-185.183
predicted
DeepCCS 1.0 (2019)
[M+H]+201.9708949
predicted
DarkChem Lite v0.1.0
[M+H]+187.541
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.6005949
predicted
DarkChem Lite v0.1.0
[M+Na]+194.46341
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061030
ChemSpider
35031832
ChEBI
146201
Predicted Properties
PropertyValueSource
Water Solubility0.00372 mg/mLALOGPS
logP3.6ALOGPS
logP3.18Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)5.72Chemaxon
pKa (Strongest Basic)4.69Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area85.41 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity106.4 m3·mol-1Chemaxon
Polarizability42.6 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon