(3S,4S,7R,9R,12S,13S,16R,18R)-3,9,12-Trimethyl-18-ethyl-4,7:13,16-diepoxy-1,10-dioxacyclooctadecane-2,11-dione
PubChem CID: 11246039
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| Compound Synonyms | CHEBI:198225, (3S,4S,7R,9R,12S,13S,16R,18R)-3,9,12-Trimethyl-18-ethyl-4,7:13,16-diepoxy-1,10-dioxacyclooctadecane-2,11-dione, (1S,2S,5R,7R,10S,11S,14R,16R)-5-ethyl-2,11,14-trimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,5R,7R,10S,11S,14R,16R)-5-ethyl-2,11,14-trimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C21H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VLXJANUFVJNWKB-IDBRTZOQSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -5.659 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.084 |
| Compound Name | (3S,4S,7R,9R,12S,13S,16R,18R)-3,9,12-Trimethyl-18-ethyl-4,7:13,16-diepoxy-1,10-dioxacyclooctadecane-2,11-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 382.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5646814000000004 |
| Inchi | InChI=1S/C21H34O6/c1-5-15-11-17-7-9-18(26-17)13(3)20(22)24-12(2)10-16-6-8-19(25-16)14(4)21(23)27-15/h12-19H,5-11H2,1-4H3/t12-,13+,14+,15-,16-,17-,18+,19+/m1/s1 |
| Smiles | CC[C@@H]1C[C@H]2CC[C@H](O2)[C@@H](C(=O)O[C@@H](C[C@H]3CC[C@H](O3)[C@@H](C(=O)O1)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Dasycarpum (Plant) Rel Props:Source_db:cmaup_ingredients