(1S,2S,4S,7S,8R,10R,11S,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,7.013,16]heptadecane-6,9,15-trione
PubChem CID: 21593886
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| Compound Synonyms | CHEMBL4160092 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | PYPSGVNKYAOLQT-JLURMUQXSA-N |
| Fcsp3 | 0.7368421052631579 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | (1S,2S,4S,7S,8R,10R,11S,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,7.013,16]heptadecane-6,9,15-trione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.147 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 330.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,4S,7S,8R,10R,11S,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,7.013,16]heptadecane-6,9,15-trione |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.8429560000000005 |
| Inchi | InChI=1S/C19H22O5/c1-7(2)8-4-9-12(10(20)5-8)17-16(21)15-14-11(6-19(15,3)24-17)23-18(22)13(9)14/h8-9,11-15,17H,1,4-6H2,2-3H3/t8-,9-,11+,12+,13-,14-,15-,17+,19-/m0/s1 |
| Smiles | CC(=C)[C@H]1C[C@@H]2[C@H]3[C@@H]4[C@@H](C[C@]5([C@@H]4C(=O)[C@@H]([C@H]2C(=O)C1)O5)C)OC3=O |
| Xlogp | 1.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C19H22O5 |
- 1. Outgoing r'ship
FOUND_INto/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Torilis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients