(1R,3S,4R,5R,7S)-4-methyl-5-(2-methylbutanoyl)-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
PubChem CID: 122178961
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| Compound Synonyms | CHEMBL3581585 |
|---|---|
| Topological Polar Surface Area | 77.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3S,4R,5R,7S)-4-methyl-5-(2-methylbutanoyl)-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 10.3 |
| Is Pains | False |
| Molecular Formula | C36H54O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKPKQCWTPSIKTJ-KWPZVDDNSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 12.0 |
| Compound Name | (1R,3S,4R,5R,7S)-4-methyl-5-(2-methylbutanoyl)-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.397 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 566.397 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 566.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.051302600000003 |
| Inchi | InChI=1S/C36H54O5/c1-12-27(10)30(37)29-31(38)36(21-18-26(8)9)32(39)35(33(40)41-36,20-17-25(6)7)22-28(16-15-24(4)5)34(29,11)19-13-14-23(2)3/h14-15,17-18,27-29H,12-13,16,19-22H2,1-11H3/t27?,28-,29+,34+,35+,36-/m0/s1 |
| Smiles | CCC(C)C(=O)[C@@H]1C(=O)[C@]2(C(=O)[C@@](C[C@@H]([C@@]1(C)CCC=C(C)C)CC=C(C)C)(C(=O)O2)CC=C(C)C)CC=C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients