methyl (1S,2R,4R,5R,7R,8E,10R,11S,12R)-10-acetyloxy-11-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate
PubChem CID: 122178695
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3581241 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1S,2R,4R,5R,7R,8E,10R,11S,12R)-10-acetyloxy-11-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C23H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWXYJECUUUSHEJ-DFTQVZJSSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -4.298 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.963 |
| Compound Name | methyl (1S,2R,4R,5R,7R,8E,10R,11S,12R)-10-acetyloxy-11-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 478.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.520790000000002 |
| Inchi | InChI=1S/C23H26O11/c1-8-13-15(32-21(27)22(4)9(2)33-22)14(29-10(3)24)11(20(26)28-6)7-12-17(30-12)23(5)18(34-23)16(13)31-19(8)25/h7,9,12-18H,1H2,2-6H3/b11-7+/t9-,12+,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]5[C@H](O5)/C=C(\[C@H]2OC(=O)C)/C(=O)OC)C)OC(=O)C3=C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melampodium Leucanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all