Episinulariolide
PubChem CID: 5358848
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| Compound Synonyms | Sinulariolide, (8E)-12-hydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-15-one, 56326-25-1, 11-epi-Sinulariolide, EPISINULARIOLIDE, NSC306684, NSC-285705, NSC-306684, 4,5]octadec-8-en-15-one, 12-hydroxy-5,9,13-trimethyl-16-methylene-, [1R-(1R*,3S*,5S*,8E,12S*,13R*)]- |
|---|---|
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8E)-12-hydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FONRUOAYELOHDC-AWNIVKPZSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.996 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.817 |
| Compound Name | Episinulariolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7847272000000007 |
| Inchi | InChI=1S/C20H30O4/c1-13-6-5-10-20(4)17(23-20)12-15-9-11-19(3,16(21)8-7-13)24-18(22)14(15)2/h6,15-17,21H,2,5,7-12H2,1,3-4H3/b13-6+ |
| Smiles | C/C/1=C\CCC2(C(O2)CC3CCC(C(CC1)O)(OC(=O)C3=C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients