(1S,4S,5S,7S,9R,10S,13S,15S,16R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15,16-triol
PubChem CID: 24800713
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL255516 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,4S,5S,7S,9R,10S,13S,15S,16R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15,16-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CUGVUJOOXAEVRT-BASOQKIWSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.021 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.904 |
| Compound Name | (1S,4S,5S,7S,9R,10S,13S,15S,16R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15,16-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8177264 |
| Inchi | InChI=1S/C20H32O4/c1-11-13-4-5-15-19(3)9-12(22)8-18(2,10-21)14(19)6-7-20(15,16(11)23)17(13)24/h12-17,21-24H,1,4-10H2,2-3H3/t12-,13+,14-,15+,16+,17-,18-,19-,20-/m1/s1 |
| Smiles | C[C@@]1(C[C@H](C[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)[C@@H]4O)C)O)CO |
| 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 Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients