Metabolite 16-OH ganaxolone

Name
16-OH ganaxolone
Description
Not Available
Structure
Similar Structures
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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-0009000000-901a1205d6a21bb8d7f7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-c22cc8633a849d33f8de
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-0019000000-413655ae337173ca0b31
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-0059000000-eb327dae38315e9675f1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0k9j-0049000000-73f985145629b9a13533
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-066r-2920000000-e8c4afa0a7fecfd1ffe5
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-187.23872
predicted
DeepCCS 1.0 (2019)
[M+H]+189.13414
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.91208
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0187 mg/mLALOGPS
logP3.24ALOGPS
logP3.04Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)14.75Chemaxon
pKa (Strongest Basic)-1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area57.53 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity99.06 m3·mol-1Chemaxon
Polarizability41.63 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon