Metabolite 6β-Hydroxyprogesterone
- Name
- 6β-Hydroxyprogesterone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 330.4611
Monoisotopic: 330.219494826 - Chemical Formula
- C21H30O3
- InChI Key
- PWCLWZOSAFOXFL-UHPWKVKZSA-N
- InChI
- InChI=1S/C21H30O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19?,20+,21+/m0/s1
- IUPAC Name
- (1S,3aS,3bS,9aR,9bS,11aS)-1-acetyl-5-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
- SMILES
- [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(O)C2=CC(=O)CC[C@]12C
- Reactions
- Progesterone 6β-Hydroxyprogesterone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.30597 predictedDeepCCS 1.0 (2019) [M+H]+ 182.20137 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.08 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 132901
- Predicted Properties
Property Value Source Water Solubility 0.0336 mg/mL ALOGPS logP 2.93 ALOGPS logP 2.92 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 14.55 Chemaxon pKa (Strongest Basic) -3 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 94.22 m3·mol-1 Chemaxon Polarizability 38.15 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