Metabolite Raloxifene-4′-glucuronide

Name
Raloxifene-4′-glucuronide
Description
Not Available
Structure
MOL SDF PDB SMILES InChI
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 663.74
单一同位素的:663.213817569
Chemical Formula
C35H37NO10S
InChI Key
JKFKNEUQPFVSEQ-DHYDPDICSA-N
InChI
InChI=1S/C35H37NO10S/c37-21-8-13-24-25(18-21)47-34(26(24)28(38)19-4-9-22(10-5-19)45-17-16-36-14-2-1-3-15-36)20-6-11-23(12-7-20)46-33-27(35(43)44)29(39)30(40)31(41)32(33)42/h4-13,18,27,29-33,37,39-42H,1-3,14-17H2,(H,43,44)/t27-,29-,30+,31-,32?,33?/m1/s1
IUPAC Name
(1R,2R,3S,4R)-2,3,4,5-tetrahydroxy-6-[4-(6-hydroxy-3-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-2-yl)phenoxy]cyclohexane-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(O)C=C3)C1O)C(O)=O
Reactions
Not Available
Predicted Properties
Property Value Source
Water Solubility 0.00351 mg/mL ALOGPS
logP 3.89 ALOGPS
logP 0.51 Chemaxon
logS -5.3 ALOGPS
pKa (Strongest Acidic) 4.02 Chemaxon
pKa (Strongest Basic) 8.56 Chemaxon
Physiological Charge 0 Chemaxon
Hydrogen Acceptor Count 11 Chemaxon
Hydrogen Donor Count 6 Chemaxon
Polar Surface Area 177.22 Å2 Chemaxon
Rotatable Bond Count 10 Chemaxon
Refractivity 172.35 m3·mol-1 Chemaxon
Polarizability 68.68 Å3 Chemaxon
Number of Rings 6 Chemaxon
Bioavailability 0 Chemaxon
Rule of Five No Chemaxon
Ghose Filter No Chemaxon
Veber's Rule No Chemaxon
MDDR-like Rule Yes Chemaxon