[(1S,4R,8R,9R,11S,12R,13S,14S,16R,18R)-9,14-dihydroxy-11-methoxy-7,7-dimethyl-17-methylidene-2-oxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-18-yl] acetate
PubChem CID: 73353586
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| Compound Synonyms | CHEMBL2407394 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 837.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,4R,8R,9R,11S,12R,13S,14S,16R,18R)-9,14-dihydroxy-11-methoxy-7,7-dimethyl-17-methylidene-2-oxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-18-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C23H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JMEJIJSRFAXZCN-QNCMIAAGSA-N |
| Fcsp3 | 0.8260869565217391 |
| Logs | -4.409 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.856 |
| Compound Name | [(1S,4R,8R,9R,11S,12R,13S,14S,16R,18R)-9,14-dihydroxy-11-methoxy-7,7-dimethyl-17-methylidene-2-oxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-18-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.016106200000001 |
| Inchi | InChI=1S/C23H32O8/c1-10-12-8-13(25)15-22(9-12,17(10)29-11(2)24)19(27)30-14-6-7-21(3,4)16-18(26)31-20(28-5)23(14,15)16/h12-18,20,25-26H,1,6-9H2,2-5H3/t12-,13-,14+,15+,16+,17+,18+,20-,22-,23+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C(=C)[C@H]2C[C@@H]([C@@H]3[C@]1(C2)C(=O)O[C@H]4[C@]35[C@H]([C@@H](O[C@@H]5OC)O)C(CC4)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients