(1S,11R,12R,13R,18S)-11,18-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-2,4,7,9-tetraene-6,15-dione
PubChem CID: 155512160
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| Compound Synonyms | CHEMBL4436855 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 844.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,11R,12R,13R,18S)-11,18-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-2,4,7,9-tetraene-6,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C19H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HASLLIKRBUGNQG-WSZWGQCJSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -4.023 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.996 |
| Compound Name | (1S,11R,12R,13R,18S)-11,18-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-2,4,7,9-tetraene-6,15-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 326.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.11989093333333359 |
| Inchi | InChI=1S/C19H18O5/c1-8-5-11(20)7-10-3-4-18-9(2)6-12(24-17(18)22)15-16(21)13(8)14(10)19(15,18)23/h3-5,7,9,12,15-16,21,23H,6H2,1-2H3/t9?,12-,15+,16-,18+,19+/m1/s1 |
| Smiles | CC1C[C@@H]2[C@H]3[C@@H](C4=C5[C@]3([C@]1(C=CC5=CC(=O)C=C4C)C(=O)O2)O)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