(1S,3R,11S,12S,13S)-3,17-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: 155549362
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| Compound Synonyms | CHEMBL4548870 |
|---|---|
| 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 | 5.0 |
| Iupac Name | (1S,3R,11S,12S,13S)-3,17-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 | NLBJQEVXRMWBGH-DYOYJYFDSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -3.394 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.952 |
| Compound Name | (1S,3R,11S,12S,13S)-3,17-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 | -0.11349013333333294 |
| Inchi | InChI=1S/C19H20O5/c1-7-3-9(20)4-11-13(21)6-19-8(2)16(22)17(24-18(19)23)12-5-10(7)14(11)15(12)19/h3-4,8,12-13,15-17,21-22H,5-6H2,1-2H3/t8?,12-,13+,15-,16?,17-,19+/m0/s1 |
| Smiles | CC1C([C@@H]2[C@H]3CC4=C5[C@H]3[C@]1(C[C@H](C5=CC(=O)C=C4C)O)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