Metabolite beta-noroxycodol
- Name
- beta-noroxycodol
- Description
- Not Available
- Structure
Structure for beta-noroxycodol
- 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
- External Links
- Human Metabolome Database
- HMDB0061075
- ChemSpider
- 35031840
- Predicted Properties
Property Value Source Water Solubility 12.3 mg/mL ALOGPS logP 0.52 ALOGPS logP 0.24 ChemAxon logS -1.4 ALOGPS pKa (Strongest Acidic) 13.48 ChemAxon pKa (Strongest Basic) 9.59 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 70.95 Å2 ChemAxon Rotatable Bond Count 1 ChemAxon Refractivity 79.64 m3·mol-1 ChemAxon Polarizability 31.5 Å3 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon