7-Methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione
PubChem CID: 5140086
Connections displayed (default: 10).
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| Compound Synonyms | MLS002695234, 17928-61-9, NSC94037, 7-Methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione, SMR001561143, CHEMBL1978882, BDBM94064, cid_5140086, DTXSID90939198, NSC-94037, 10a-Methyl-7-methylideneoctahydro-4H-6,3-(metheno)furo[3,2-c]bisoxireno[f,h]oxacycloundecine-4,8(6H)-dione |
|---|---|
| Topological Polar Surface Area | 77.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C15H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRZGAAFGODYEEA-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.867 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.388 |
| Compound Name | 7-Methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 290.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7971802000000001 |
| Inchi | InChI=1S/C15H14O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,7-12H,1,4H2,2H3 |
| Smiles | CC12CC3C(C4C=C(C5C(C1O2)O5)C(=O)O4)C(=C)C(=O)O3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mikania Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mikania Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients