(1S,11S,12R,13R,16S,17R,18S)-17,18-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
PubChem CID: 137645470
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| Compound Synonyms | CHEMBL4080756 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,11S,12R,13R,16S,17R,18S)-17,18-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C19H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGRCSNHPSYENDC-GZRZMCSESA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -3.416 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.951 |
| Compound Name | (1S,11S,12R,13R,16S,17R,18S)-17,18-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.11349013333333338 |
| Inchi | InChI=1S/C19H20O5/c1-7-5-10(20)6-9-3-4-19-8(2)15(21)17(24-18(19)23)13-14(19)12(9)11(7)16(13)22/h5-6,8,13-17,21-22H,3-4H2,1-2H3/t8-,13-,14-,15-,16-,17-,19-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H]2[C@@H]3[C@@H]4[C@]1(CCC5=CC(=O)C=C(C(=C45)[C@H]3O)C)C(=O)O2)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients