sarcophytonolides E
PubChem CID: 11652681
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | sarcophytonolides E, Sarcophytonolide E, CHEMBL523069, InChI=1/C20H32O3/c1-13(2)18-9-8-14(3)6-5-7-15(4)10-17(21)11-16-12-19(18)23-20(16)22/h6,12-13,15,17-19,21H,5,7-11H2,1-4H3/b14-6 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,5S,8E,12S,13S)-3-hydroxy-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-15-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Is Pains | False |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZHOQSUGYUQVEER-MXPJZEDJSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 1.0 |
| Compound Name | sarcophytonolides E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.6652326 |
| Inchi | InChI=1S/C20H32O3/c1-13(2)18-9-8-14(3)6-5-7-15(4)10-17(21)11-16-12-19(18)23-20(16)22/h6,12-13,15,17-19,21H,5,7-11H2,1-4H3/b14-6+/t15-,17-,18-,19+/m0/s1 |
| Smiles | C[C@H]1CC/C=C(/CC[C@H]([C@H]2C=C(C[C@H](C1)O)C(=O)O2)C(C)C)\C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcophyton Latum (Plant) Rel Props:Source_db:cmaup_ingredients