(1S,4S,5R,9S,10R,13R,14R)-5,14-bis(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
PubChem CID: 101289599
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 493.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,5R,9S,10R,13R,14R)-5,14-bis(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H34O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VAKACABDOYKFHJ-MAPHFDCTSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.347 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.527 |
| Compound Name | (1S,4S,5R,9S,10R,13R,14R)-5,14-bis(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8998318 |
| Inchi | InChI=1S/C20H34O3/c1-17(12-21)7-3-8-18(2)15(17)6-9-19-10-14(4-5-16(18)19)20(23,11-19)13-22/h14-16,21-23H,3-13H2,1-2H3/t14-,15-,16+,17+,18-,19+,20+/m1/s1 |
| Smiles | C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crataegus Maximowiczii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hedychium Yunnanense (Plant) Rel Props:Source_db:cmaup_ingredients