(1R,4R,7R,9R,10S,13R,14R,15R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-7,14,15-triol
PubChem CID: 137632911
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| Compound Synonyms | CHEMBL4069143 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,4R,7R,9R,10S,13R,14R,15R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-7,14,15-triol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUEDXDXTWYRMDP-WWBXUTOGSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.563 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.055 |
| Compound Name | (1R,4R,7R,9R,10S,13R,14R,15R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-7,14,15-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6051256 |
| Inchi | InChI=1S/C20H34O4/c1-17(2)9-13(22)10-18(3)14(17)6-7-19-8-12(4-5-15(18)19)20(24,11-21)16(19)23/h12-16,21-24H,4-11H2,1-3H3/t12-,13-,14-,15+,16-,18-,19-,20+/m1/s1 |
| Smiles | C[C@@]12C[C@@H](CC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@]([C@@H]4O)(CO)O)(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coriaria Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients