(1R,5S,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
PubChem CID: 122178972
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| Compound Synonyms | CHEMBL3581604 |
|---|---|
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,5S,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Is Pains | False |
| Molecular Formula | C30H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKIFHVGNUAWISW-BBPHQLBOSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (1R,5S,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.261 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 460.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 460.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.940895035294118 |
| Inchi | InChI=1S/C30H36O4/c1-18(2)12-13-28-17-20-16-21-26(3,4)14-15-29(21,23(28)32)25(34)30(24(28)33,27(20,5)6)22(31)19-10-8-7-9-11-19/h7-12,20-21H,13-17H2,1-6H3/t20-,21+,28+,29-,30+/m1/s1 |
| Smiles | CC(=CC[C@]12C[C@H]3C[C@@H]4[C@@](C1=O)(CCC4(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients