[(3aR,4R,7R,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-10-(hydroxymethyl)-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
PubChem CID: 145973610
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| Compound Synonyms | CHEMBL4176395 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aR,4R,7R,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-10-(hydroxymethyl)-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C22H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMEDCDUFTLZNBI-WKFPSNGCSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.569 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.163 |
| Compound Name | [(3aR,4R,7R,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-10-(hydroxymethyl)-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.7879334000000016 |
| Inchi | InChI=1S/C22H28O9/c1-5-14(9-23)22(28)31-18-6-11(2)16(26)8-17(29-13(4)25)15(10-24)7-19-20(18)12(3)21(27)30-19/h5,7,16-20,23-24,26H,2-3,6,8-10H2,1,4H3/b14-5-,15-7-/t16-,17+,18-,19-,20-/m1/s1 |
| Smiles | C/C=C(/CO)\C(=O)O[C@@H]1CC(=C)[C@@H](C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)OC(=O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients