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Synopsis

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Chemistry

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Also known as: Chembl497392, Hu-308, Hu308, Ls-193061, Gtpl746, Bdbm50265621

Molecular Formula

C₂₇H₄₂O₃

Molecular Weight

414.6 g/mol

InChI Key

CFMRIVODIXTERW-FDFHNCONSA-N

1 2D Structure

Onternabez

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R,4S,5R)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol

2.1.2 InChI

InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3/t20-,21-,22+/m0/s1

2.1.3 InChI Key

CFMRIVODIXTERW-FDFHNCONSA-N

2.1.4 Canonical SMILES

CCCCCCC(C)(C)C1=CC(=C(C(=C1)OC)C2C=C(C3CC2C3(C)C)CO)OC

2.1.5 Isomeric SMILES

CCCCCCC(C)(C)C1=CC(=C(C(=C1)OC)[C@H]2C=C([C@@H]3C[C@H]2C3(C)C)CO)OC

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Bicyclo(3.1.1)hept-2-ene-2-methanol, 4-(4-(1,1-dimethylheptyl)-2,6-dimethoxyphenyl)-6,6-dimethyl-, (1r,4s,5r)-

2. Hu 308

3. Hu 433

4. Hu-308

5. Hu308

2.2.2 Depositor-Supplied Synonyms

1. Chembl497392

2. Hu-308

3. Hu308

4. Ls-193061

5. Gtpl746

6. Bdbm50265621

7. (1r,4s,5r)-4-(2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methanol

8. [(1r,2s,5r)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methanol

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₄₂O₃
Molecular Weight	414.6 g/mol
XLogP3	7.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	10
Exact Mass	414.31339520 g/mol
Monoisotopic Mass	414.31339520 g/mol
Topological Polar Surface Area	38.7 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	579
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Cannabinoid Receptor Agonists

Compounds that interact with and stimulate the activity of CANNABINOID RECEPTORS. (See all compounds classified as Cannabinoid Receptor Agonists.)

Drugs in Development

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