17-Methoxydihydropseurata C
PubChem CID: 45269923
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| Compound Synonyms | 17-METHOXYDIHYDROPSEURATA C, (1R,2R,4S,6S,9R,10S,13S,14S,16R)-2,16-Dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12,15-dioxotetracyclo(11.2.1.0,.0,)hexadecan-6-yl acetic acid, (1R,2R,4S,6S,9R,10S,13S,14S,16R)-2,16-Dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12,15-dioxotetracyclo[11.2.1.0,.0,]hexadecan-6-yl acetic acid, CHEMBL552194 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,4S,6S,9R,10S,13S,14R,15R,16R)-2,15,16-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C23H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VGLJFHNDCOXSLD-XXKYNMLDSA-N |
| Fcsp3 | 0.9130434782608696 |
| Logs | -3.568 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.676 |
| Compound Name | 17-Methoxydihydropseurata C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7058108 |
| Inchi | InChI=1S/C23H36O7/c1-11(24)30-17-6-7-22(4)14(21(17,2)3)9-16(26)23-15(22)8-13(25)18(20(23)28)12(10-29-5)19(23)27/h12,14-20,26-28H,6-10H2,1-5H3/t12-,14+,15-,16+,17-,18+,19+,20+,22+,23-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C[C@H]([C@]34[C@H]2CC(=O)[C@H]([C@H]3O)[C@@H]([C@H]4O)COC)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients