Metabolite 3α,5β-tetrahydronorethisterone
- Name
- 3α,5β-tetrahydronorethisterone
- Description
- Not Available
- Structure
Structure for 3α,5β-tetrahydronorethisterone
- Synonyms
- Not Available
- UNII
- W5AMZ23GWD
- CAS number
- Not Available
- Weight
- Average: 302.458
Monoisotopic: 302.224580206 - Chemical Formula
- C20H30O2
- InChI Key
- DPDZKJQFRFZZCW-VIVHBNLFSA-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,7R,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
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.3429 predictedDeepCCS 1.0 (2019) [M+H]+ 177.2383 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.01622 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 19989191
- ChEMBL
- CHEMBL3273990
- Predicted Properties
Property Value Source Water Solubility 0.00509 mg/mL ALOGPS logP 2.97 ALOGPS logP 3.06 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 17.59 Chemaxon pKa (Strongest Basic) -1.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.46 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 87.63 m3·mol-1 Chemaxon Polarizability 35.85 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