Metabolite 20α-dihydrosegesterone acetate
- Name
- 20α-dihydrosegesterone acetate
- Description
- Not Available
- Structure
Structure for 20α-dihydrosegesterone acetate
- Synonyms
- Not Available
- UNII
- N4987H8KH5
- CAS number
- Not Available
- Weight
- Average: 374.521
Monoisotopic: 374.245709575 - Chemical Formula
- C23H34O4
- InChI Key
- ZDRKRPHQJSRONC-XTIWAPHOSA-N
- InChI
- InChI=1S/C23H34O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h14,16,18-21,24H,1,5-12H2,2-4H3/t14?,16?,18-,19+,20+,21-,22-,23-/m0/s1
- IUPAC Name
- (1R,3aS,3bR,9aS,9bR,11aS)-1-(1-hydroxyethyl)-11a-methyl-2-methylidene-7-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl acetate
- SMILES
- [H][C@@]12CC(=C)[C@](OC(C)=O)(C(C)O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)CC3CC[C@@]21[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 188.63925 predictedDeepCCS 1.0 (2019) [M+H]+ 191.31937 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.63603 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00369 mg/mL ALOGPS logP 2.85 ALOGPS logP 3.3 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 14.14 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 63.6 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 103.05 m3·mol-1 Chemaxon Polarizability 43.15 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