Metabolite Raloxifene-6, 4′-diglucuronide
- Name
- Raloxifene-6, 4′-diglucuronide
- Description
- Not Available
- Structure
Structure for Raloxifene-6, 4′-diglucuronide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 853.89
Monoisotopic: 853.261555611 - Chemical Formula
- C42H47NO16S
- InChI Key
- GFHOQHIHGRCVRT-ZFRSGPCQSA-N
- InChI
- InChI=1S/C42H47NO16S/c44-29(19-4-8-21(9-5-19)57-17-16-43-14-2-1-3-15-43)26-24-13-12-23(59-39-28(42(55)56)31(46)33(48)35(50)37(39)52)18-25(24)60-40(26)20-6-10-22(11-7-20)58-38-27(41(53)54)30(45)32(47)34(49)36(38)51/h4-13,18,27-28,30-39,45-52H,1-3,14-17H2,(H,53,54)(H,55,56)/t27-,28-,30-,31-,32+,33+,34-,35-,36?,37?,38?,39?/m1/s1
- IUPAC Name
- (1R,4R,5S,6R)-2-[4-(6-{[(2R,3R,4S,5R)-2-carboxy-3,4,5,6-tetrahydroxycyclohexyl]oxy}-3-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-2-yl)phenoxy]-3,4,5,6-tetrahydroxycyclohexane-1-carboxylic acid
- SMILES
- O[C@@H]1[C@@H](O)[C@H](O)[C@H](C(OC2=CC=C(C=C2)C2=C(C(=O)C3=CC=C(OCCN4CCCCC4)C=C3)C3=C(S2)C=C(OC2C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2C(O)=O)C=C3)C1O)C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 273.57562 predictedDeepCCS 1.0 (2019) [M+H]+ 275.47104 predictedDeepCCS 1.0 (2019) [M+Na]+ 281.4708 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0161 mg/mL ALOGPS logP 2.35 ALOGPS logP -2.6 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 3.77 Chemaxon pKa (Strongest Basic) 8.63 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 17 Chemaxon Hydrogen Donor Count 10 Chemaxon Polar Surface Area 284.44 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 209.23 m3·mol-1 Chemaxon Polarizability 85.72 Å3 Chemaxon Number of Rings 7 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon