(1R,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
PubChem CID: 122178959
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| Compound Synonyms | CHEMBL3581580, BDBM50090182 |
|---|---|
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 8.9 |
| Is Pains | False |
| Molecular Formula | C36H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFDCMSGQKRHGOR-XVUQMAPESA-N |
| Fcsp3 | 0.6111111111111112 |
| Rotatable Bond Count | 8.0 |
| Compound Name | (1R,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.34 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 542.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 542.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.426612 |
| Inchi | InChI=1S/C36H46O4/c1-23(2)13-11-12-14-24(3)17-18-34-22-26-21-27-32(4,5)19-20-35(27,29(34)38)31(40)36(30(34)39,33(26,6)7)28(37)25-15-9-8-10-16-25/h8-11,13,15-17,23,26-27H,12,14,18-22H2,1-7H3/b13-11+,24-17+/t26-,27-,34+,35-,36+/m1/s1 |
| Smiles | CC(C)/C=C/CC/C(=C/C[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 | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients