(1R,4R,7R,9R,10S,13R,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15-diol
PubChem CID: 132488068
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4080814 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,4R,7R,9R,10S,13R,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWHOLPPVYKATGS-YUPDMNDNSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.462 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.75 |
| Compound Name | (1R,4R,7R,9R,10S,13R,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1847388 |
| Inchi | InChI=1S/C20H32O2/c1-12-13-5-6-16-19(4)11-14(21)10-18(2,3)15(19)7-8-20(16,9-13)17(12)22/h13-17,21-22H,1,5-11H2,2-4H3/t13-,14-,15-,16+,17+,19-,20-/m1/s1 |
| Smiles | C[C@@]12C[C@@H](CC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)[C@@H]4O)(C)C)O |
| Nring | 6.0 |
| 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