alpha-Terpenyl delta9-Tetrahydrocannabinolate
PubChem CID: 24862479
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| Compound Synonyms | CHEMBL515373, alpha-Terpenyl delta9-Tetrahydrocannabinolate |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 852.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Is Pains | False |
| Molecular Formula | C32H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFWADGLXGUFMMG-OPWSDZRHSA-N |
| Fcsp3 | 0.65625 |
| Rotatable Bond Count | 8.0 |
| Compound Name | alpha-Terpenyl delta9-Tetrahydrocannabinolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.34 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 494.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 494.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.857572533333336 |
| Inchi | InChI=1S/C32H46O4/c1-8-9-10-11-22-19-26-28(24-18-21(3)14-17-25(24)32(6,7)35-26)29(33)27(22)30(34)36-31(4,5)23-15-12-20(2)13-16-23/h12,18-19,23-25,33H,8-11,13-17H2,1-7H3/t23?,24-,25-/m1/s1 |
| Smiles | CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1C(=O)OC(C)(C)C4CCC(=CC4)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients