[(1S,2S,3R,7R,8S,9R,11R,13S)-8-but-2-enoyloxy-1,9-dihydroxy-9,13-dimethyl-4-methylidene-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate
PubChem CID: 123438394
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 | 906.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,3R,7R,8S,9R,11R,13S)-8-but-2-enoyloxy-1,9-dihydroxy-9,13-dimethyl-4-methylidene-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C24H32O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CEZTVURETQIZJF-FNITYULESA-N |
| Fcsp3 | 0.625 |
| Logs | -3.954 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.183 |
| Compound Name | [(1S,2S,3R,7R,8S,9R,11R,13S)-8-but-2-enoyloxy-1,9-dihydroxy-9,13-dimethyl-4-methylidene-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.8233682000000018 |
| Inchi | InChI=1S/C24H32O9/c1-7-9-16(25)30-20-18-17(14(5)22(27)31-18)19(32-21(26)12(3)8-2)24(29)13(4)10-15(33-24)11-23(20,6)28/h7-9,13,15,17-20,28-29H,5,10-11H2,1-4,6H3/t13-,15+,17+,18+,19-,20-,23+,24-/m0/s1 |
| Smiles | CC=CC(=O)O[C@H]1[C@H]2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](O3)C[C@@]1(C)O)C)O)OC(=O)C(=CC)C)C(=C)C(=O)O2 |
| 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