Metabolite Treprostinil metabolite HU3
- Name
- Treprostinil metabolite HU3
- Description
- Not Available
- Structure
Structure for Treprostinil metabolite HU3
- Synonyms
- Not Available
- UNII
- HPF54LEW6V
- CAS number
- Not Available
- Weight
- Average: 347.344
Monoisotopic: 347.113626532 - Chemical Formula
- C18H19O7
- InChI Key
- DOJGHLHOKCCXNV-ZMYIOMMISA-M
- InChI
- InChI=1S/C18H20O7/c19-13-6-10-5-11-9(2-1-3-15(11)25-8-17(23)24)4-12(10)18(13)14(20)7-16(21)22/h1-3,10,12-13,18-19H,4-8H2,(H,21,22)(H,23,24)/p-1/t10-,12-,13+,18+/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]-3-oxopropanoate
- SMILES
- [H][C@]12C[C@@H](O)[C@H](C(=O)CC([O-])=O)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 174.31392 predictedDeepCCS 1.0 (2019) [M+H]+ 176.20932 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.45863 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP 1.51 Chemaxon pKa (Strongest Acidic) 3.54 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 123.96 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 96.47 m3·mol-1 Chemaxon Polarizability 34.58 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