(1S,2S,6S,7S,9R,13R,14S,15S,16S,17S)-13,16-dihydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
PubChem CID: 155548332
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| Compound Synonyms | CHEMBL4536253 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,6S,7S,9R,13R,14S,15S,16S,17S)-13,16-dihydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C22H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OWEIWANWIOORGM-XKDCPSQWSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.818 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.546 |
| Compound Name | (1S,2S,6S,7S,9R,13R,14S,15S,16S,17S)-13,16-dihydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1667442000000015 |
| Inchi | InChI=1S/C22H32O7/c1-10-7-13(27-5)19(25)20(3)12(10)8-14-21(4)18(20)16(24)17(28-6)11(2)22(21,26)9-15(23)29-14/h7,10-12,14,16-18,24,26H,8-9H2,1-6H3/t10-,11+,12+,14-,16-,17+,18-,20+,21-,22-/m1/s1 |
| Smiles | C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@]4(CC(=O)O3)O)C)OC)O)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