Metabolite 3β,5β-tetrahydronorethisterone

Name
3β,5β-tetrahydronorethisterone
Description
Not Available
Structure
Synonyms
Not Available
UNII
6J9GJ44PA4
CAS number
Not Available
Weight
Average: 302.458
Monoisotopic: 302.224580206
Chemical Formula
C20H30O2
InChI Key
DPDZKJQFRFZZCW-GZZXEUMKSA-N
InChI
InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,13-18,21-22H,4-12H2,2H3/t13-,14+,15+,16-,17-,18+,19+,20+/m1/s1
IUPAC Name
(1R,3aS,3bR,5aR,7S,9aS,9bR,11aS)-1-ethynyl-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,7-diol
SMILES
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](O)CC[C@]12[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udr-0089000000-28981b731e947f4af030
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fri-0691000000-870335f510d01708e2be
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-a76577484ee209977d10
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0019000000-da419ae96bb8b07031de
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-7a320fd1fb618f43a0b1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uk9-0093000000-19f432bbadf064be7799
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-173.3609
predicted
DeepCCS 1.0 (2019)
[M+H]+175.25629
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.03423
predicted
DeepCCS 1.0 (2019)
ChemSpider
20051011
ChEMBL
CHEMBL3273991
ZINC
ZINC000034259702
Predicted Properties
PropertyValueSource
Water Solubility0.00509 mg/mLALOGPS
logP2.97ALOGPS
logP3.06Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)17.59Chemaxon
pKa (Strongest Basic)-1.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity87.63 m3·mol-1Chemaxon
Polarizability35.83 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon