(1R,3R,5R,7S,9S)-3-acetyl-4,4,7-trimethyl-9-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undecane-8,10,11-trione
PubChem CID: 101846600
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 902.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3R,5R,7S,9S)-3-acetyl-4,4,7-trimethyl-9-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undecane-8,10,11-trione |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C25H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YWCYHQDJGKSIEV-AZHWEWBCSA-N |
| Fcsp3 | 0.72 |
| Logs | -5.495 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.973 |
| Compound Name | (1R,3R,5R,7S,9S)-3-acetyl-4,4,7-trimethyl-9-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undecane-8,10,11-trione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 414.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.763960400000001 |
| Inchi | InChI=1S/C25H34O5/c1-13(2)9-10-24(18(27)14(3)4)19(28)23(8)12-17-22(6,7)16(15(5)26)11-25(17,20(23)29)21(24)30/h9,14,16-17H,10-12H2,1-8H3/t16-,17+,23+,24-,25+/m0/s1 |
| Smiles | CC(C)C(=O)[C@]1(C(=O)[C@]2(C[C@H]3[C@](C2=O)(C1=O)C[C@H](C3(C)C)C(=O)C)C)CC=C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Sikokumontanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ostryopsis Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Osyris Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Polymnia Uvedalia (Plant) Rel Props:Source_db:cmaup_ingredients