Metabolite Treprostinil metabolite HU2
- Name
- Treprostinil metabolite HU2
- Description
- Not Available
- Structure
Structure for Treprostinil metabolite HU2
- Synonyms
- Not Available
- UNII
- YE810YV6N7
- CAS number
- Not Available
- Weight
- Average: 334.368
Monoisotopic: 334.141638428 - Chemical Formula
- C18H22O6
- InChI Key
- PQQZCEVSXPZNPY-SFDCQRBFSA-N
- InChI
- InChI=1S/C18H22O6/c19-15-8-11-7-14-10(2-1-3-16(14)24-9-18(22)23)6-13(11)12(15)4-5-17(20)21/h1-3,11-13,15,19H,4-9H2,(H,20,21)(H,22,23)/t11-,12+,13-,15+/m0/s1
- IUPAC Name
- 3-[(1R,2R,3aS,9aS)-5-(carboxymethoxy)-2-hydroxy-1H,2H,3H,3aH,4H,9H,9aH-cyclopenta[b]naphthalen-1-yl]propanoic acid
- SMILES
- [H][C@]12C[C@@H](O)[C@H](CCC(O)=O)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 169.43599 predictedDeepCCS 1.0 (2019) [M+H]+ 171.83214 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.74408 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 81368527
- Predicted Properties
Property Value Source logP 1.85 Chemaxon pKa (Strongest Acidic) 3.65 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 104.06 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 84.99 m3·mol-1 Chemaxon Polarizability 35.26 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon