methyl (1S,2R,4S,5R,7E,9R,10S,11R)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-5-hydroxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
PubChem CID: 122178697
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3581243 |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1S,2R,4S,5R,7E,9R,10S,11R)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-5-hydroxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C23H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFYQARQWPIHMMR-JZPVNTMDSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -4.192 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.591 |
| Compound Name | methyl (1S,2R,4S,5R,7E,9R,10S,11R)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-5-hydroxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 480.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.602589200000002 |
| Inchi | InChI=1S/C23H28O11/c1-9-14-16(32-21(28)22(4)10(2)33-22)15(30-11(3)24)12(20(27)29-6)7-8-13(25)23(5)18(34-23)17(14)31-19(9)26/h7,10,13-18,25H,1,8H2,2-6H3/b12-7+/t10-,13+,14+,15+,16-,17-,18+,22-,23-/m0/s1 |
| Smiles | C[C@H]1[C@@](O1)(C)C(=O)O[C@H]2[C@@H]3[C@@H]([C@@H]4[C@@](O4)([C@@H](C/C=C(\[C@H]2OC(=O)C)/C(=O)OC)O)C)OC(=O)C3=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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