alpha-Cadinyl Cannabigerolate
PubChem CID: 24862530
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | alpha-Cadinyl Cannabigerolate, CHEMBL451480 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 941.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl] 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 11.6 |
| Is Pains | False |
| Molecular Formula | C37H56O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIKKBBVWCNNHHE-HTKOZGHBSA-N |
| Fcsp3 | 0.6486486486486487 |
| Rotatable Bond Count | 13.0 |
| Compound Name | alpha-Cadinyl Cannabigerolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.418 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 564.418 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 564.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.91296888292683 |
| Inchi | InChI=1S/C37H56O4/c1-9-10-11-15-28-23-33(38)30(18-16-26(6)14-12-13-24(2)3)35(39)34(28)36(40)41-37(8)21-20-29(25(4)5)31-22-27(7)17-19-32(31)37/h13,16,22-23,25,29,31-32,38-39H,9-12,14-15,17-21H2,1-8H3/b26-16+/t29-,31-,32+,37-/m0/s1 |
| Smiles | CCCCCC1=CC(=C(C(=C1C(=O)O[C@]2(CC[C@H]([C@H]3[C@H]2CCC(=C3)C)C(C)C)C)O)C/C=C(\C)/CCC=C(C)C)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients