Metabolite 15alpha-OH-estrone
- Name
- 15alpha-OH-estrone
- Description
- Not Available
- Structure
Structure for 15alpha-OH-estrone
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 286.371
Monoisotopic: 286.156894568 - Chemical Formula
- C18H22O3
- InChI Key
- FDFNTZDUOBCJMD-OYHJSVMOSA-N
- InChI
- InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)17(18)15(20)9-16(18)21/h3,5,8,13-15,17,19-20H,2,4,6-7,9H2,1H3/t13-,14?,15+,17-,18-/m1/s1
- IUPAC Name
- (3S,3aS,9bS,11aS)-3,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one
- SMILES
- C[C@]12CC[C@H]3C(CCC4=C3C=CC(O)=C4)[C@@H]1[C@@H](O)CC2=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 174.05223 predictedDeepCCS 1.0 (2019) [M+H]+ 176.41023 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.37865 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0574 mg/mL ALOGPS logP 2.25 ALOGPS logP 3.16 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 10.33 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 80.52 m3·mol-1 Chemaxon Polarizability 32.06 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