(1S,2S,6S,7S,9R,17R)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione
PubChem CID: 155564882
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| Compound Synonyms | CHEMBL4578695 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 893.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,6S,7S,9R,17R)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C22H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UDJAFGYLVCUXEY-NPGSFYTASA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -4.131 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.387 |
| Compound Name | (1S,2S,6S,7S,9R,17R)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5844528000000015 |
| Inchi | InChI=1S/C22H26O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,9-10,12,15,19H,8H2,1-6H3/t10-,12+,15-,19+,21-,22+/m1/s1 |
| Smiles | C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C(C4=CC(=O)O3)C)OC)C)C)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients