Metabolite α-hydroxytamoxifen Glucuronide

Name

α-hydroxytamoxifen Glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 563.647
Monoisotopic: 563.251917155

Chemical Formula

C₃₂H₃₇NO₈

InChI Key

JVMFLJRMVLADKN-VHCGKQNESA-N

InChI

InChI=1S/C32H37NO8/c1-20(40-32-29(36)27(34)28(35)30(41-32)31(37)38)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)39-19-18-33(2)3/h4-17,20,27-30,32,34-36H,18-19H2,1-3H3,(H,37,38)/b26-25-/t20?,27-,28-,29+,30-,32?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-{[(3E)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-3,4-diphenylbut-3-en-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CC(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)\C1=CC=CC=C1

Reactions

Tamoxifen

α-hydroxytamoxifen
- α-hydroxytamoxifen
  
  α-hydroxytamoxifen Glucuronide
- α-hydroxytamoxifen
  
  α-tamoxifen Sulfate

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-3019020000-5cae0c9475c3ca90cf35
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dl-1907260000-dc07e0dfacf812e19ff3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-6019200000-397289f191e3c3099c6b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01vx-2119530000-84e60c201d001dd79de6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9000200000-26c2cdf8c1bd29d2ecf6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-06to-0119510000-1016f39cf8de59f31731

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	221.84135	predicted	DeepCCS 1.0 (2019)
[M+H]+	223.6727	predicted	DeepCCS 1.0 (2019)
[M+Na]+	229.38426	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0407 mg/mL	ALOGPS
logP	3.7	ALOGPS
logP	0.86	Chemaxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.07	Chemaxon
pKa (Strongest Basic)	8.76	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	128.92 Å²	Chemaxon
Rotatable Bond Count	11	Chemaxon
Refractivity	162.3 m³·mol^-1	Chemaxon
Polarizability	59.98 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite α-hydroxytamoxifen Glucuronide

Structure for α-hydroxytamoxifen Glucuronide

Collision Cross Sections (CCS)