Metabolite Δ1-cortienic acid (PJ-90)
- Name
- Δ1-cortienic acid (PJ-90)
- Description
- Not Available
- Structure
Structure for Δ1-cortienic acid (PJ-90)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 346.423
Monoisotopic: 346.178023937 - Chemical Formula
- C20H26O5
- InChI Key
- MCKJPJYRCPANCC-JOQCCDAISA-N
- InChI
- InChI=1S/C20H26O5/c1-18-7-5-12(21)9-11(18)3-4-13-14-6-8-20(25,17(23)24)19(14,2)10-15(22)16(13)18/h5,7,9,13-16,22,25H,3-4,6,8,10H2,1-2H3,(H,23,24)/t13-,14-,15-,16+,18?,19?,20-/m0/s1
- IUPAC Name
- (1R,3aS,3bS,9bS,10S)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1-carboxylic acid
- SMILES
- [H][C@@]12CC[C@](O)(C(O)=O)C1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=CC12C
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 182.59843 predictedDeepCCS 1.0 (2019) [M+H]+ 184.65614 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.9572 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.265 mg/mL ALOGPS logP 1.42 ALOGPS logP 1.76 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 4.07 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 94.83 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 93.24 m3·mol-1 Chemaxon Polarizability 36.9 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon