Sartone E
PubChem CID: 10709665
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| Compound Synonyms | sartone E, CHEMBL490149, (3Z,6S,7E,9R,12E)-9-hydroxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,7,12-trien-1-one, 237755-19-0 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3Z,6S,7E,9R,12E)-9-hydroxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,7,12-trien-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Is Pains | False |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QZVGSTYTRPBOKT-CPYRLJPJSA-N |
| Fcsp3 | 0.65 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Sartone E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.9423388 |
| Inchi | InChI=1S/C20H32O2/c1-15(2)18-9-8-17(4)14-19(21)13-16(3)7-6-11-20(5,22)12-10-18/h7-8,10,12,15,18,22H,6,9,11,13-14H2,1-5H3/b12-10+,16-7+,17-8-/t18-,20-/m1/s1 |
| Smiles | C/C/1=C\CC[C@@](/C=C/[C@@H](C/C=C(\CC(=O)C1)/C)C(C)C)(C)O |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients