Metabolite 4, 5-dihydro-17α-deacetylsegesterone acetate
- Name
- 4, 5-dihydro-17α-deacetylsegesterone acetate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 330.468
Monoisotopic: 330.219494826 - Chemical Formula
- C21H30O3
- InChI Key
- SAVDKSLIANPELY-WQGSDSCCSA-N
- InChI
- InChI=1S/C21H30O3/c1-12-10-19-18-6-4-14-11-15(23)5-7-16(14)17(18)8-9-20(19,3)21(12,24)13(2)22/h14,16-19,24H,1,4-11H2,2-3H3/t14-,16-,17+,18+,19-,20-,21-/m0/s1
- IUPAC Name
- (1R,3aS,3bR,5aS,9aS,9bR,11aS)-1-acetyl-1-hydroxy-11a-methyl-2-methylidene-hexadecahydro-1H-cyclopenta[a]phenanthren-7-one
- SMILES
- [H]C1C(=O)CC[C@@]2([H])[C@@]1([H])CC[C@@]1([H])[C@]3([H])CC(=C)[C@](O)(C(C)=O)[C@@]3(C)CC[C@]21[H]
- Reactions
- Segesterone acetate 4, 5-dihydro-17α-deacetylsegesterone acetate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 173.9589 predictedDeepCCS 1.0 (2019) [M+H]+ 175.7838 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.38962 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0113 mg/mL ALOGPS logP 2.85 ALOGPS logP 3.24 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 12.21 Chemaxon pKa (Strongest Basic) -4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.37 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 92.98 m3·mol-1 Chemaxon Polarizability 38.19 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