[(3aR,4R,6Z,9S,10Z,11aS)-9-acetyloxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
PubChem CID: 44582749
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| Compound Synonyms | CHEMBL519346 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4R,6Z,9S,10Z,11aS)-9-acetyloxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C22H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RIXONVTVUDLKIW-SXESYOIJSA-N |
| Fcsp3 | 0.5909090909090909 |
| Rotatable Bond Count | 7.0 |
| Compound Name | [(3aR,4R,6Z,9S,10Z,11aS)-9-acetyloxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.199 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 406.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.189645000000001 |
| Inchi | InChI=1S/C22H30O7/c1-6-12(2)21(25)28-19-10-16(11-23)7-8-17(27-15(5)24)13(3)9-18-20(19)14(4)22(26)29-18/h7,9,12,17-20,23H,4,6,8,10-11H2,1-3,5H3/b13-9-,16-7-/t12?,17-,18-,19+,20-/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@@H]1C/C(=C/C[C@@H](/C(=C\[C@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)/CO |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients