(2S,3R,5R,7R,8S,11S,14R,17S,20R)-3,7-dihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosan-9-one
PubChem CID: 127033464
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| Compound Synonyms | CHEMBL3781850 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 721.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,5R,7R,8S,11S,14R,17S,20R)-3,7-dihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosan-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PADYQJTWJTWLFC-VHVHVBRFSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.549 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.438 |
| Compound Name | (2S,3R,5R,7R,8S,11S,14R,17S,20R)-3,7-dihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosan-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2445164000000006 |
| Inchi | InChI=1S/C20H26O6/c1-9-10-5-11(21)13-19(6-10,15(9)22)17(23)26-12-3-4-18(2)7-24-16-14(18)20(12,13)8-25-16/h10-16,21-22H,1,3-8H2,2H3/t10-,11+,12-,13+,14+,15+,16-,18-,19-,20?/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3C4([C@@H]1[C@@H](OC2)OC4)[C@@H]5[C@@H](C[C@H]6C[C@]5([C@@H](C6=C)O)C(=O)O3)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Phyllostachys (Plant) Rel Props:Source_db:cmaup_ingredients