2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate
PubChem CID: 24862526
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL499948 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-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 | 10.0 |
| Is Pains | False |
| Molecular Formula | C37H54O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LTBABPUGMQQBAI-RBEMDKFASA-N |
| Fcsp3 | 0.7027027027027027 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.402 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 562.402 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 562.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.23506968292683 |
| Inchi | InChI=1S/C37H54O4/c1-9-10-11-14-25-21-30-32(27-20-23(2)15-16-28(27)36(6,7)40-30)33(38)31(25)34(39)41-35(4,5)26-17-19-37(8)18-12-13-24(3)29(37)22-26/h20-21,26-28,38H,9-19,22H2,1-8H3/t26-,27-,28-,37-/m1/s1 |
| Smiles | CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1C(=O)OC(C)(C)[C@@H]4CC[C@]5(CCCC(=C5C4)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