[(1R,2S,5S,8R,9S,11S,13S,14S,15R,19S)-13,14-dihydroxy-16,16-dimethyl-6-methylidene-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-19-yl] acetate
PubChem CID: 56669880
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| Compound Synonyms | CHEMBL1802167 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 865.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,5S,8R,9S,11S,13S,14S,15R,19S)-13,14-dihydroxy-16,16-dimethyl-6-methylidene-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-19-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OWZOEAKQPTYTKK-KKKROVPOSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.728 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.795 |
| Compound Name | [(1R,2S,5S,8R,9S,11S,13S,14S,15R,19S)-13,14-dihydroxy-16,16-dimethyl-6-methylidene-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-19-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9275458000000003 |
| Inchi | InChI=1S/C22H28O7/c1-9-11-5-6-12-20-13(27-10(2)23)7-8-19(3,4)14(20)16(25)22(26)21(12,15(9)24)17(11)28-18(20)29-22/h11-14,16-18,25-26H,1,5-8H2,2-4H3/t11-,12-,13-,14+,16-,17-,18-,20-,21-,22+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@@H]2[C@]13[C@@H]4CC[C@@H]5[C@H]6[C@]4(C(=O)C5=C)[C@@]([C@H]2O)(O[C@@H]3O6)O)(C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients