ent-Atisane-3beta,16alpha,17-triol
PubChem CID: 12094074
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ent-Atisane-3beta,16alpha,17-triol, ent-Atisane-3, A,16, A,17-triol, 115783-44-3, (1S,4S,6R,9S,10R,12S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,13-diol, CHEMBL459911, HY-N3824, AKOS032962633, ent-3beta,16alpha,17-trihydroxyatisane, CS-0024282 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,6R,9S,10R,12S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,13-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C20H34O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MGZCTUDLVVCKCA-LDEAWATRSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.738 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.67 |
| Compound Name | ent-Atisane-3beta,16alpha,17-triol |
| 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 | -3.8902318000000005 |
| Inchi | InChI=1S/C20H34O3/c1-17(2)14-5-9-19-8-4-13(20(23,11-19)12-21)10-15(19)18(14,3)7-6-16(17)22/h13-16,21-23H,4-12H2,1-3H3/t13-,14+,15-,16+,18+,19+,20+/m0/s1 |
| Smiles | C[C@@]12CC[C@H](C([C@H]1CC[C@]34[C@H]2C[C@H](CC3)[C@@](C4)(CO)O)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Quinquecostata (Plant) Rel Props:Source_db:cmaup_ingredients