Metabolite Raloxifene-6-glucuronide

Name

Raloxifene-6-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 677.77
Monoisotopic: 677.229467634

Chemical Formula

C₃₆H₃₉NO₁₀S

InChI Key

BFVSRESUHUXGKE-VAPMRXNOSA-N

InChI

InChI=1S/C36H39NO10S/c38-22-8-4-21(5-9-22)35-28(30(39)20-6-10-23(11-7-20)46-17-16-37-14-2-1-3-15-37)25-13-12-24(18-27(25)48-35)47-19-26-29(36(44)45)32(41)34(43)33(42)31(26)40/h4-13,18,26,29,31-34,38,40-43H,1-3,14-17,19H2,(H,44,45)/t26?,29-,31?,32+,33-,34-/m0/s1

IUPAC Name

(1S,2R,3S,4S)-2,3,4,5-tetrahydroxy-6-({[2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-yl]oxy}methyl)cyclohexane-1-carboxylic acid

SMILES

O[C@@H]1[C@@H](O)[C@H](O)[C@H](C(COC2=CC3=C(C=C2)C(C(=O)C2=CC=C(OCCN4CCCCC4)C=C2)=C(S3)C2=CC=C(O)C=C2)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	splash10-01t9-0200019000-37052f6a0c2bc6021287
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03e9-0000009000-810a6027dce0ac107c0f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03fr-3220169000-1d20331050a865287602
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03e9-0000049000-f0654f24c5b4c35d8582
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01dj-1100093000-aaf5b264478c114b931c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-5900061000-67635cc19adea2b57ae0

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	250.07538	predicted	DeepCCS 1.0 (2019)
[M+H]+	252.10219	predicted	DeepCCS 1.0 (2019)
[M+Na]+	258.01474	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0031 mg/mL	ALOGPS
logP	3.99	ALOGPS
logP	0.4	Chemaxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.16	Chemaxon
pKa (Strongest Basic)	8.47	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	11	Chemaxon
Refractivity	177.45 m³·mol^-1	Chemaxon
Polarizability	72.41 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-6-glucuronide

Structure for Raloxifene-6-glucuronide

Collision Cross Sections (CCS)