(1S,2S,3S,5R,10S,11S,12S,13S,15S)-5-(furan-3-yl)-10,12-dihydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadec-8-ene-7,17-dione
PubChem CID: 163030292
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,3S,5R,10S,11S,12S,13S,15S)-5-(furan-3-yl)-10,12-dihydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadec-8-ene-7,17-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C20H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NRFPVHCAFULBFH-JHCBRJMXSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.068 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.528 |
| Compound Name | (1S,2S,3S,5R,10S,11S,12S,13S,15S)-5-(furan-3-yl)-10,12-dihydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadec-8-ene-7,17-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.490449257142858 |
| Inchi | InChI=1S/C20H20O8/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/h3-5,7,10-15,21,24H,6H2,1-2H3/t10-,11+,12-,13+,14+,15+,18-,19-,20+/m1/s1 |
| Smiles | C[C@@]12C[C@@H](OC(=O)C1=C[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