Metabolite 7-hydroxy-lasofoxifene (7-OHLAS)

Name

7-hydroxy-lasofoxifene (7-OHLAS)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 429.56
Monoisotopic: 429.230393862

Chemical Formula

C₂₈H₃₁NO₃

InChI Key

SRFOURLTANIWOZ-YWEHKCAJSA-N

InChI

InChI=1S/C28H31NO3/c30-26-18-22-10-13-24(20-6-2-1-3-7-20)28(25(22)19-27(26)31)21-8-11-23(12-9-21)32-17-16-29-14-4-5-15-29/h1-3,6-9,11-12,18-19,24,28,30-31H,4-5,10,13-17H2/t24-,28+/m1/s1

IUPAC Name

(5R,6S)-6-phenyl-5-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,6,7,8-tetrahydronaphthalene-2,3-diol

SMILES

[H][C@@]1(CCC2=CC(O)=C(O)C=C2[C@@]1([H])C1=CC=C(OCCN2CCCC2)C=C1)C1=CC=CC=C1

Reactions

Lasofoxifene

7-hydroxy-lasofoxifene (7-OHLAS)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0000900000-f2093d34390f5b368387
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-3001900000-ba1f39a3b88f46c5af12
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-003r-1009300000-8ee3d44181563f17ecbd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-6015900000-5ae1b8a556f4b76f04bc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ue9-2049100000-046a17e70cc1c8ffdabb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kaj-9200100000-b29114f4c00abd77a9d1

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	194.7603	predicted	DeepCCS 1.0 (2019)
[M+H]+	197.15587	predicted	DeepCCS 1.0 (2019)
[M+Na]+	203.06837	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 8129978
BindingDB: 20606
ChEMBL: CHEMBL328190
PDBe Ligand: C3D

Predicted Properties

Property	Value	Source
Water Solubility	0.00221 mg/mL	ALOGPS
logP	5.57	ALOGPS
logP	5.52	Chemaxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.67	Chemaxon
pKa (Strongest Basic)	8.9	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	52.93 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	128.81 m³·mol^-1	Chemaxon
Polarizability	48.52 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 7-hydroxy-lasofoxifene (7-OHLAS)

Structure for 7-hydroxy-lasofoxifene (7-OHLAS)

Collision Cross Sections (CCS)