2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoate
PubChem CID: 24862527
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| Compound Synonyms | CHEMBL465712 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 967.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 11.7 |
| Is Pains | False |
| Molecular Formula | C37H56O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFHILZJWJRPXJU-FYNDAFEESA-N |
| Fcsp3 | 0.6486486486486487 |
| Rotatable Bond Count | 13.0 |
| Compound Name | 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoate |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.94446888292683 |
| Inchi | InChI=1S/C37H56O4/c1-9-10-11-17-28-23-32(38)30(19-18-26(4)15-12-14-25(2)3)34(39)33(28)35(40)41-36(6,7)29-20-22-37(8)21-13-16-27(5)31(37)24-29/h14,18,23,29,38-39H,9-13,15-17,19-22,24H2,1-8H3/b26-18+/t29-,37-/m1/s1 |
| Smiles | CCCCCC1=CC(=C(C(=C1C(=O)OC(C)(C)[C@@H]2CC[C@]3(CCCC(=C3C2)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