[(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate
PubChem CID: 123441477
Connections displayed (default: 10).
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 877.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C24H34O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DZCYDWDYBJALJJ-VYHYDVMLSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -3.985 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.233 |
| Compound Name | [(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 466.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.974467400000001 |
| Inchi | InChI=1S/C24H34O9/c1-8-12(4)21(26)31-18-16-14(6)22(27)30-17(16)19(32-20(25)11(2)3)23(7,28)10-15-9-13(5)24(18,29)33-15/h8,11,13,15-19,28-29H,6,9-10H2,1-5,7H3/t13-,15+,16+,17+,18-,19-,23+,24-/m0/s1 |
| Smiles | CC=C(C)C(=O)O[C@H]1[C@H]2[C@H]([C@@H]([C@](C[C@H]3C[C@@H]([C@@]1(O3)O)C)(C)O)OC(=O)C(C)C)OC(=O)C2=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gaillardia Coahuilensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kaempferia Pandurata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Xylopia Emarginata (Plant) Rel Props:Source_db:cmaup_ingredients