11-epi-Sinulariolide
PubChem CID: 6440916
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| Compound Synonyms | Sinulariolide, 11-epi-Sinulariolide, 88643-48-5, (1R,3S,5S,8E,12R,13R)-12-Hydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-15-one, 4,14-Dioxatricyclo(11.3.2.O(3.5))octadec-8-en-15-one, 12-hydroxy-5,9,13-trimethyl-16-methylene-, (1R-(1R*,3S*,5S*,8E,12R*,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 | 5.0 |
| Iupac Name | (1R,3S,5S,8E,12R,13R)-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-LBBLXOBRSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.349 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.732 |
| Compound Name | 11-epi-Sinulariolide |
| 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+/t15-,16-,17+,19-,20+/m1/s1 |
| Smiles | C/C/1=C\CC[C@]2([C@@H](O2)C[C@H]3CC[C@]([C@@H](CC1)O)(OC(=O)C3=C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erythrina Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Podocarpus Nubigenus (Plant) Rel Props:Source_db:cmaup_ingredients