R,R-THC   Click here for help

GtoPdb Ligand ID: 2822

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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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
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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
1. Meyers MJ, Sun J, Carlson KE, Katzenellenbogen BS, Katzenellenbogen JA. (1999)
Estrogen receptor subtype-selective ligands: asymmetric synthesis and biological evaluation of cis- and trans-5,11-dialkyl- 5,6,11, 12-tetrahydrochrysenes.
J Med Chem, 42 (13): 2456-68. [PMID:10395487]
2. Sun J, Meyers MJ, Fink BE, Rajendran R, Katzenellenbogen JA, Katzenellenbogen BS. (1999)
Novel ligands that function as selective estrogens or antiestrogens for estrogen receptor-alpha or estrogen receptor-beta.
Endocrinology, 140 (2): 800-4. [PMID:9927308]