Metabolite Raloxifene-6, 4′-diglucuronide

Name
Raloxifene-6, 4′-diglucuronide
Description
Not Available
Structure
MOL SDF PDB SMILES InChI
Similar Structures
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
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
医学博士DR-like Rule Yes Chemaxon