Metabolite 5α-dihydrosegesterone acetate
- Name
- 5α-dihydrosegesterone acetate
- Description
- Not Available
- Structure
Structure for 5α-dihydrosegesterone acetate
- Synonyms
- Not Available
- UNII
- KH2HSM2S3V
- CAS number
- Not Available
- Weight
- Average: 372.505
Monoisotopic: 372.23005951 - Chemical Formula
- C23H32O4
- InChI Key
- UZTPARSLWCXILW-DERVCWAASA-N
- InChI
- InChI=1S/C23H32O4/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/h16,18-21H,1,5-12H2,2-4H3/t16-,18-,19+,20+,21-,22-,23-/m0/s1
- IUPAC Name
- (1R,3aS,3bR,5aS,9aS,9bR,11aS)-1-acetyl-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@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 187.16151 predictedDeepCCS 1.0 (2019) [M+H]+ 188.9864 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.97087 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.000865 mg/mL ALOGPS logP 2.89 ALOGPS logP 3.68 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 17.54 Chemaxon pKa (Strongest Basic) -6.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 60.44 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 102.13 m3·mol-1 Chemaxon Polarizability 42.3 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