Metabolite beta-noroxycodol

Name
beta-noroxycodol
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 303.3529
Monoisotopic: 303.147058165
Chemical Formula
C17H21NO4
InChI Key
KFWOOLJUSYSBAD-SGPGVZRMSA-N
InChI
InChI=1S/C17H21NO4/c1-21-11-3-2-9-8-12-17(20)5-4-10(19)15-16(17,6-7-18-12)13(9)14(11)22-15/h2-3,10,12,15,18-20H,4-8H2,1H3/t10-,12?,15+,16+,17-/m1/s1
IUPAC Name
(1S,13R,14R,17S)-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-triene-14,17-diol
SMILES
[H]C12CC3=C4C(O[[email protected]]5[[email protected]](O)CC[[email protected]]1(O)[[email protected]@]45CCN2)=C(OC)C=C3
Reactions
Human Metabolome Database
HMDB0061075
ChemSpider
35031840
Predicted Properties
PropertyValueSource
Water Solubility12.3 mg/mLALOGPS
logP0.52ALOGPS
logP0.24ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)13.48ChemAxon
pKa (Strongest Basic)9.59ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area70.95 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity79.64 m3·mol-1ChemAxon
Polarizability31.5 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon