(1S,5S,7S)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
PubChem CID: 162859543
Connections displayed (default: 10).
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| Topological Polar Surface Area | 71.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,5S,7S)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione |
| Prediction Hob | 0.0 |
| Xlogp | 9.1 |
| Molecular Formula | C33H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLFBRRJTELLZLW-YMHHMKOLSA-N |
| Fcsp3 | 0.4848484848484848 |
| Logs | -4.885 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.808 |
| Compound Name | (1S,5S,7S)-3-[hydroxy(phenyl)methylidene]-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.111609 |
| Inchi | InChI=1S/C33H42O4/c1-21(2)14-15-25-20-32(18-16-22(3)4)28(35)26(27(34)24-12-10-9-11-13-24)29(36)33(30(32)37,31(25,7)8)19-17-23(5)6/h9-14,16-17,25,34H,15,18-20H2,1-8H3/t25-,32+,33+/m0/s1 |
| Smiles | CC(=CC[C@H]1C[C@@]2(C(=O)C(=C(C3=CC=CC=C3)O)C(=O)[C@](C2=O)(C1(C)C)CC=C(C)C)CC=C(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Sampsonii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hypericum Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients