[(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
PubChem CID: 44582777
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| Compound Synonyms | CHEMBL521780 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Is Pains | False |
| Molecular Formula | C21H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SHOYICCSUKVOSJ-SDXOVCFASA-N |
| Fcsp3 | 0.5238095238095238 |
| Rotatable Bond Count | 6.0 |
| Compound Name | [(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.184 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 392.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.028377600000001 |
| Inchi | InChI=1S/C21H28O7/c1-12-4-5-15(10-23)13(2)9-18-19(14(3)20(25)27-18)17(8-12)28-21(26)16(11-24)6-7-22/h4,6,9,15,17-19,22-24H,3,5,7-8,10-11H2,1-2H3/b12-4+,13-9-,16-6+/t15-,17+,18-,19+/m0/s1 |
| Smiles | C/C/1=C\C[C@H](/C(=C\[C@H]2[C@@H]([C@@H](C1)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2)/C)CO |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients