R,R-THC   

GtoPdb Ligand ID: 2822

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 0
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 40.46
Molecular weight 320.18
XLogP 6.55
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCC1Cc2cc(O)ccc2C2=C1c1ccc(cc1CC2CC)O
Isomeric SMILES CC[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(cc1C[C@H]2CC)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
InChI Key MASYAWHPJCQLSW-ZIAGYGMSSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(5R,11R)-5,11-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol
Database Links
CAS Registry No. 221368-54-3
ChEMBL Ligand CHEMBL282489
GtoPdb PubChem SID 135650105
NURSA Ligand 10.1621/FVKKH7O7BS
PubChem CID 446849
RCSB PDB Ligand ETC
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SynPHARM 6532 (in complex with Estrogen receptor-β)

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Tocris
(R,R)-THC
Cat. No. 1990