Metabolite Raloxifene-4′-glucuronide

Name

Raloxifene-4′-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 663.74
Monoisotopic: 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

Raloxifene

Raloxifene-4′-glucuronide, Raloxifene-6, 4′-diglucuronide, and Raloxifene-6-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0520329000-b65067bb2c4696f3832a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0100009000-9337decf804dd6d6471d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uxr-0200049000-4628e31ca762b147dbe1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-1900125000-897e2d98eba559d4d1e0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-6900051000-e069794a0275f0ec1b11
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-1170-2410092000-ec15cbda255a7ce0d2bb

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	249.09406	predicted	DeepCCS 1.0 (2019)
[M+H]+	251.23036	predicted	DeepCCS 1.0 (2019)
[M+Na]+	257.1429	predicted	DeepCCS 1.0 (2019)

External Links

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

Metabolite Raloxifene-4′-glucuronide

Structure for Raloxifene-4′-glucuronide

Collision Cross Sections (CCS)