methyl (1R,2Z,4S,6R,7E,9R,10S,11S)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate
PubChem CID: 122178696
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3581242 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 948.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1R,2Z,4S,6R,7E,9R,10S,11S)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C22H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVPJLKRPTAJTQO-DVMHEHNZSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.361 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.035 |
| Compound Name | methyl (1R,2Z,4S,6R,7E,9R,10S,11S)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 448.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.611828800000002 |
| Inchi | InChI=1S/C22H24O10/c1-9-16-14(30-19(9)24)7-6-13-15(29-13)8-12(20(25)27-5)17(28-11(3)23)18(16)31-21(26)22(4)10(2)32-22/h6-8,10,13-18H,1H2,2-5H3/b7-6-,12-8+/t10-,13-,14+,15+,16-,17+,18-,22-/m0/s1 |
| Smiles | C[C@H]1[C@@](O1)(C)C(=O)O[C@H]2[C@@H]3[C@@H](/C=C\[C@H]4[C@H](O4)/C=C(\[C@H]2OC(=O)C)/C(=O)OC)OC(=O)C3=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melampodium Argophyllum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Melampodium Heterophyllum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Melampodium Leucanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all