alpha-Fenchyl delta9-Tetrahydrocannabinolate
PubChem CID: 24862529
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| Compound Synonyms | CHEMBL458779, alpha-Fenchyl 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 | 873.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (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 | 9.2 |
| Is Pains | False |
| Molecular Formula | C32H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MQJYRDGWGIZCIV-YFRVIJRPSA-N |
| Fcsp3 | 0.71875 |
| Rotatable Bond Count | 7.0 |
| Compound Name | alpha-Fenchyl 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.339372533333336 |
| Inchi | InChI=1S/C32H46O4/c1-8-9-10-11-20-17-24-26(22-16-19(2)12-13-23(22)31(5,6)36-24)27(33)25(20)28(34)35-29-30(3,4)21-14-15-32(29,7)18-21/h16-17,21-23,29,33H,8-15,18H2,1-7H3/t21-,22-,23-,29+,32+/m1/s1 |
| Smiles | CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1C(=O)O[C@@H]4[C@]5(CC[C@H](C5)C4(C)C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients