(1S,4R,5S,6R,11S,12R,13R,16S)-4,5,6-trihydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-7,9-dien-18-one
PubChem CID: 155536697
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| Compound Synonyms | CHEMBL4474121 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4R,5S,6R,11S,12R,13R,16S)-4,5,6-trihydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-7,9-dien-18-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.6 |
| Molecular Formula | C19H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DARDNLURXGMCOI-JKUIBERASA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -3.359 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.769 |
| Compound Name | (1S,4R,5S,6R,11S,12R,13R,16S)-4,5,6-trihydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-7,9-dien-18-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9480498000000004 |
| Inchi | InChI=1S/C19H22O6/c1-6-5-8(20)16(21)19(23)4-3-18-7(2)13-15(25-17(18)22)10-11(18)12(19)9(6)14(10)24-13/h5,7-8,10-11,13-16,20-21,23H,3-4H2,1-2H3/t7?,8-,10-,11+,13?,14+,15+,16+,18-,19-/m1/s1 |
| Smiles | CC1C2[C@@H]3[C@@H]4[C@@H]5[C@]1(CC[C@]6(C5=C([C@@H]4O2)C(=C[C@H]([C@@H]6O)O)C)O)C(=O)O3 |
| 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