(1S,2R,3S,5R,8S,10S,11R,12S,13R,15R)-5-(furan-3-yl)-10,12-dihydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadecane-7,17-dione
PubChem CID: 162963992
Connections displayed (default: 10).
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 769.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,3S,5R,8S,10S,11R,12S,13R,15R)-5-(furan-3-yl)-10,12-dihydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadecane-7,17-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C20H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FLRGNOFPZHOVBJ-RZPRKSDASA-N |
| Fcsp3 | 0.7 |
| Logs | -3.757 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.465 |
| Compound Name | (1S,2R,3S,5R,8S,10S,11R,12S,13R,15R)-5-(furan-3-yl)-10,12-dihydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadecane-7,17-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5470484571428575 |
| Inchi | InChI=1S/C20H22O8/c1-18-6-10(8-3-4-25-7-8)26-16(22)9(18)5-11(21)19(2)14(18)12-13-15(27-13)20(19,24)17(23)28-12/h3-4,7,9-15,21,24H,5-6H2,1-2H3/t9-,10-,11+,12-,13-,14-,15-,18-,19+,20+/m1/s1 |
| Smiles | C[C@@]12C[C@@H](OC(=O)[C@H]1C[C@@H]([C@]3([C@@H]2[C@H]4[C@@H]5[C@H]([C@@]3(C(=O)O4)O)O5)C)O)C6=COC=C6 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Yuko (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Magnolia Ovata (Plant) Rel Props:Source_db:cmaup_ingredients