15-Deoxygoyazensolide
PubChem CID: 14314508
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| Compound Synonyms | 15-Deoxygoyazensolide, CHEMBL4159192, [(2Z,4R,8R,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] 2-methylprop-2-enoate, ((2Z,4R,8R,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo(9.2.1.04,8)tetradeca-1(13),2-dien-9-yl) 2-methylprop-2-enoate, BDBM50466116, NSC788212, NSC-788212, NCGC00488496-01 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 771.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2Z,4R,8R,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C19H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RYBHZNMPMHOBAR-MFRWKCHVSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -3.646 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.816 |
| Compound Name | 15-Deoxygoyazensolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1567506000000005 |
| Inchi | InChI=1S/C19H20O6/c1-9(2)17(21)24-14-8-19(5)15(20)7-12(25-19)10(3)6-13-16(14)11(4)18(22)23-13/h6-7,13-14,16H,1,4,8H2,2-3,5H3/b10-6-/t13-,14+,16+,19-/m1/s1 |
| Smiles | C/C/1=C/[C@@H]2[C@@H]([C@H](C[C@@]3(C(=O)C=C1O3)C)OC(=O)C(=C)C)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melaleuca Cuticularis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oricia Gabonensis (Plant) Rel Props:Source_db:cmaup_ingredients