Metabolite 7alpha-OH-estrone
- Name
- 7alpha-OH-estrone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 286.371
Monoisotopic: 286.156894568 - Chemical Formula
- C18H22O3
- InChI Key
- MXXBVPDRVYYYJY-JIHIFKDMSA-N
- InChI
- InChI=1S/C18H22O3/c1-18-7-6-13-12-3-2-11(19)8-10(12)9-15(20)17(13)14(18)4-5-16(18)21/h2-3,8,13-15,17,19-20H,4-7,9H2,1H3/t13-,14+,15-,17?,18+/m1/s1
- IUPAC Name
- (3aS,4R,9bS,11aS)-4,7-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([C@@H]1CCC2=O)[C@H](O)CC1=C3C=CC(O)=C1
- Reactions
- Estrone 7alpha-OH-estrone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.8002 predictedDeepCCS 1.0 (2019) [M+H]+ 178.1582 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.56673 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0633 mg/mL ALOGPS logP 2.14 ALOGPS logP 3 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 10.27 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 80.67 m3·mol-1 Chemaxon Polarizability 31.97 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