(2S,3R,5R,8S,11S,14R,17S,20R)-3,15,19-trihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione
PubChem CID: 127033465
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| Compound Synonyms | CHEMBL3780186 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 825.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,5R,8S,11S,14R,17S,20R)-3,15,19-trihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C20H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | COYFSJZBKPSXJQ-NPSSRNFDSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.179 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.291 |
| Compound Name | (2S,3R,5R,8S,11S,14R,17S,20R)-3,15,19-trihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3989048000000004 |
| Inchi | InChI=1S/C20H24O8/c1-7-8-5-9(21)11-19(6-8,13(7)22)16(24)26-10-3-4-18(2)12-14(27-15(18)23)28-17(25)20(10,11)12/h8-12,14-15,17,21,23,25H,1,3-6H2,2H3/t8-,9+,10-,11+,12+,14-,15?,17?,18+,19-,20?/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3C4([C@@H]1[C@@H](OC2O)OC4O)[C@@H]5[C@@H](C[C@H]6C[C@]5(C(=O)C6=C)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