(1S,4R,6S,8S,11S,12S,13R,16S,17R)-6,17-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione
PubChem CID: 137640264
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| Compound Synonyms | CHEMBL4070086 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,4R,6S,8S,11S,12S,13R,16S,17R)-6,17-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C19H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCZDLHSZQFMAQT-ZEAZWNBNSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -1.968 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.36 |
| Compound Name | (1S,4R,6S,8S,11S,12S,13R,16S,17R)-6,17-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2662552000000002 |
| Inchi | InChI=1S/C19H24O5/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/h7-10,13-15,17,20-21H,3-6H2,1-2H3/t7-,8+,9+,10-,13+,14+,15+,17+,19+/m0/s1 |
| Smiles | C[C@H]1C[C@@H](C[C@H]2CC[C@@]34[C@@H]([C@H]([C@@H]([C@@H]5[C@H]3C2=C1C5=O)OC4=O)O)C)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