Metabolite 5-hydroxy-lasofoxifene (5-OHLAS)

Name

5-hydroxy-lasofoxifene (5-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

JCTZZYPQTCJQEQ-KCWPFWIISA-N

InChI

InChI=1S/C28H31NO3/c30-26-15-14-24-25(28(26)31)13-12-23(20-6-2-1-3-7-20)27(24)21-8-10-22(11-9-21)32-19-18-29-16-4-5-17-29/h1-3,6-11,14-15,23,27,30-31H,4-5,12-13,16-19H2/t23-,27+/m1/s1

IUPAC Name

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

SMILES

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

Reactions

Lasofoxifene

5-hydroxy-lasofoxifene (5-OHLAS)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0001900000-e726e55c484eec0b7e3d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0001900000-fc6718fbeec6542d423b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03e9-0009200000-3ad95fc13a15b98ce5d3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-2043900000-1122690397d0b2f4168e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gx3-5039300000-29ff9d1d31b24f144f3d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f8a-9221100000-6a66b4af41f7f248e41d

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	191.09926	predicted	DeepCCS 1.0 (2019)
[M+H]+	193.4948	predicted	DeepCCS 1.0 (2019)
[M+Na]+	199.40733	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 8313022

Predicted Properties

Property	Value	Source
Water Solubility	0.00251 mg/mL	ALOGPS
logP	5.48	ALOGPS
logP	5.53	Chemaxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	9.69	Chemaxon
pKa (Strongest Basic)	8.91	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	48.44 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 5-hydroxy-lasofoxifene (5-OHLAS)

Structure for 5-hydroxy-lasofoxifene (5-OHLAS)

Collision Cross Sections (CCS)