Eupalinilide D
PubChem CID: 11347578
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| Compound Synonyms | Eupalinilide D, 757202-14-5, (3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-4,6,7-trihydroxy-9-methyl-3-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one, AKOS037514640, FS-7003, HY-107256, CS-0027796, (3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-4,6,7-trihydroxy-9-methyl-3-methylidene-3aH,4H,5H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-2-one |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-4,6,7-trihydroxy-9-methyl-3-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C15H19ClO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JNRJLCSYIQFLDS-DKLFCYGSSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.822 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.68 |
| Compound Name | Eupalinilide D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.092 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 314.76 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6751429999999996 |
| Inchi | InChI=1S/C15H19ClO5/c1-6-3-8(17)12-10(6)13-11(7(2)14(19)21-13)9(18)4-15(12,20)5-16/h3,8-13,17-18,20H,2,4-5H2,1H3/t8-,9-,10+,11-,12-,13-,15+/m1/s1 |
| Smiles | CC1=C[C@H]([C@@H]2[C@H]1[C@@H]3[C@@H]([C@@H](C[C@@]2(CCl)O)O)C(=C)C(=O)O3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Lindleyanum (Plant) Rel Props:Source_db:cmaup_ingredients