Rel- (R, R) -THC

CAT: 0804-HY-103451A-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-103451A-01Size:1 mg

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Description

Rel- (R, R) -THC is the relative configuration of (R, R) -THC. (R, R) -THC is an ERα agonist and an ERβ antagonist, with Kis of 9.0 nM and 3.6 nM for ERα and ERβ, respectively. (R, R) -THC has higher relative binding affinity for ERβ than ERα with the values of 25 and 3.6[1].

CAS Number

138090-06-9

UNSPSC

12352005

Target

Estrogen Receptor/ERR

Type

Reference compound

Related Pathways

Vitamin D Related/Nuclear Receptor

Field of Research

Metabolic Disease

Assay Protocol

https://www.medchemexpress.com/rel-r-r-thc.html

Smiles

CC[C@H]1C2=C([C@@H](CC3=CC(O)=CC=C32)CC)C4=CC=C(O)C=C4C1

Molecular Formula

C22H24O2

Molecular Weight

320.42

References & Citations

[1]Sun J, et al. Novel ligands that function as selective estrogens or antiestrogens for estrogen receptor-alpha or estrogen receptor-beta. Endocrinology. 1999;140 (2) :800-804.

Shipping Conditions

Room temperature

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Chemical Information

2,8-Chrysenediol, 5,11-diethyl-5,6,11,12-tetrahydro-, (5R,11R)-

(R,R)-5,11-diethyl-5,6,11,12-tetrahydro-2,8-chrysenediol is a carbotetracyclic compound that is 5,6,11,12-tetrahydrochrysene substituted by hydroxy groups at positions 2 and 8 and by ethyl groups at positions 5 and 11 (the 5R,11R-stereoisomer). It is an agonist of ER-alpha and antagonist of ER-beta receptors. It has a role as a geroprotector, an estrogen receptor antagonist, a neuroprotective agent and an estrogen receptor agonist. It is a carbotetracyclic compound and a polyphenol.

CAS Number	138090-06-9
PubChem CID	446849
IUPAC Name	(5R,11R)-5,11-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol
Molecular Formula	C22H24O2
Molecular Weight	320.4
XLogP	5.1
Topological Polar Surface Area	40.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	24
Formal Charge	0
Complexity	452

SMILES

CC[C@@H]1CC2=C(C=CC(=C2)O)C3=C1C4=C(C[C@H]3CC)C=C(C=C4)O

InChI

InChI=1S/C22H24O2/c1-3-13-9-15-11-17(23)6-8-20(15)22-14(4-2)10-16-12-18(24)5-7-19(16)21(13)22/h5-8,11-14,23-24H,3-4,9-10H2,1-2H3/t13-,14-/m1/s1

InChIKey

MASYAWHPJCQLSW-ZIAGYGMSSA-N

Chemical Structure

2D Structure

CAS: 138090-06-9

CID: 446849

Formula: C22H24O2

MW: 320.4

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	320.4
XLogP3	5.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	320.177630004
Monoisotopic Mass	320.177630004
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	452
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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MBS692922-01	THC
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10-T43E	THC antibody
80-IT62	THC-BSA
052107	Cannabinoid (THC)
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MBS310888-01	MAb to THC

Rel- (R, R) -THC

Chemical Information

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