Metabolite 16-OH ganaxolone
- Name
- 16-OH ganaxolone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 348.527
Monoisotopic: 348.266445019 - Chemical Formula
- C22H36O3
- InChI Key
- MMNIOFJTYLWFQQ-NCVPJWPSSA-N
- InChI
- InChI=1S/C22H36O3/c1-13(23)19-18(24)11-17-15-6-5-14-12-20(2,25)9-10-21(14,3)16(15)7-8-22(17,19)4/h14-19,24-25H,5-12H2,1-4H3/t14-,15+,16-,17-,18?,19-,20+,21-,22-/m0/s1
- IUPAC Name
- 1-[(1R,3aS,3bR,5aS,7R,9aS,9bS,11aS)-2,7-dihydroxy-7,9a,11a-trimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]ethan-1-one
- SMILES
- [H][C@@]12CC(O)[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@](C)(O)CC[C@]12C
- Reactions
- Ganaxolone 16-OH ganaxolone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 187.23872 predictedDeepCCS 1.0 (2019) [M+H]+ 189.13414 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.91208 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0187 mg/mL ALOGPS logP 3.24 ALOGPS logP 3.04 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 14.75 Chemaxon pKa (Strongest Basic) -1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 99.06 m3·mol-1 Chemaxon Polarizability 41.63 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