[(1R,3R,4S,6S,8S,9R,10S,11S)-8-hydroxy-3,8-dimethyl-12-methylidene-9-(2-methylprop-2-enoyloxy)-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] 2-methylprop-2-enoate
PubChem CID: 10182259
Connections displayed (default: 10).
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| Compound Synonyms | NS00097005 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 918.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,3R,4S,6S,8S,9R,10S,11S)-8-hydroxy-3,8-dimethyl-12-methylidene-9-(2-methylprop-2-enoyloxy)-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C23H28O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BWAZUXQZSXFTJK-FXCGHDBCSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -3.317 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.845 |
| Compound Name | [(1R,3R,4S,6S,8S,9R,10S,11S)-8-hydroxy-3,8-dimethyl-12-methylidene-9-(2-methylprop-2-enoyloxy)-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 448.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.812101600000002 |
| Inchi | InChI=1S/C23H28O9/c1-9(2)20(25)31-16-14-12(6)22(27)29-13(14)8-11(5)15-17(30-15)18(24)23(7,28)19(16)32-21(26)10(3)4/h11,13-17,19,28H,1,3,6,8H2,2,4-5,7H3/t11-,13-,14+,15+,16+,17+,19-,23-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@H]([C@@H]([C@H]([C@](C(=O)[C@@H]3[C@H]1O3)(C)O)OC(=O)C(=C)C)OC(=O)C(=C)C)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Morus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients