(1R,3R,11S,12S,13S,16R)-3,12-dihydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione
PubChem CID: 155565057
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| Compound Synonyms | CHEMBL4577961 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,3R,11S,12S,13S,16R)-3,12-dihydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | -1.9 |
| Molecular Formula | C19H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGUXALBEDFOLFY-YWFDNJHJSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -3.482 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.811 |
| Compound Name | (1R,3R,11S,12S,13S,16R)-3,12-dihydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 342.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.5455485999999994 |
| Inchi | InChI=1S/C19H18O6/c1-6-3-8(20)4-9-10(21)5-18-7(2)13-16(25-17(18)22)19(23)14(18)12(9)11(6)15(19)24-13/h3-4,7,10,13-16,21,23H,5H2,1-2H3/t7?,10-,13?,14+,15+,16-,18-,19+/m1/s1 |
| Smiles | CC1C2[C@@H]3[C@@]4([C@@H]5[C@]1(C[C@H](C6=CC(=O)C=C(C(=C56)[C@@H]4O2)C)O)C(=O)O3)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients