(1R,3S,5S,8R,12R)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione
PubChem CID: 11968374
Connections displayed (default: 10).
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| Topological Polar Surface Area | 86.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3S,5S,8R,12R)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Is Pains | False |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AALLCALQGXXWNA-ZCTXIPJYSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (1R,3S,5S,8R,12R)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.499125692307693 |
| Inchi | InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13+,14-,15?,18+,19?,20-/m0/s1 |
| Smiles | C[C@@]12C[C@H](OC(=O)[C@@H]1CCC3(C2[C@H]4C=C[C@@]3(C(=O)O4)O)C)C5=COC=C5 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Dulcamara (Plant) Rel Props:Source_db:cmaup_ingredients