Eupachlorin Acetate
PubChem CID: 5281447
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| Compound Synonyms | EUPACHLORIN ACETATE, CHEBI:4921, [(3aR,4R,6R,6aR,7R,9aS,9bS)-7-acetyloxy-6-(chloromethyl)-6,9a-dihydroxy-9-methyl-3-methylidene-2-oxo-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate, 20501-52-4, CHEMBL250952, ((3aR,4R,6R,6aR,7R,9aS,9bS)-7-acetyloxy-6-(chloromethyl)-6,9a-dihydroxy-9-methyl-3-methylidene-2-oxo-3a,4,5,6a,7,9b-hexahydroazuleno(4,5-b)furan-4-yl) (Z)-2-methylbut-2-enoate, (3AR,4R,6R,6ar,7S,9as,9BS)-7-(acetyloxy)-6-(chloromethyl)-6,9a-dihydroxy-9-methyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,6H,6ah,7H,9ah,9BH-azuleno(4,5-b)furan-4-yl (2Z)-2-methylbut-2-enoic acid, (3AR,4R,6R,6ar,7S,9as,9BS)-7-(acetyloxy)-6-(chloromethyl)-6,9a-dihydroxy-9-methyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,6H,6ah,7H,9ah,9BH-azuleno[4,5-b]furan-4-yl (2Z)-2-methylbut-2-enoic acid, C09417, Q27106547 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aR,4R,6R,6aR,7R,9aS,9bS)-7-acetyloxy-6-(chloromethyl)-6,9a-dihydroxy-9-methyl-3-methylidene-2-oxo-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C22H27ClO8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WVTMFOWXYVFVDE-UPVVJIFBSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -2.823 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.786 |
| Compound Name | Eupachlorin Acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 454.139 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.139 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 454.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1589986000000017 |
| Inchi | InChI=1S/C22H27ClO8/c1-6-10(2)19(25)30-15-8-21(27,9-23)17-14(29-13(5)24)7-11(3)22(17,28)18-16(15)12(4)20(26)31-18/h6-7,14-18,27-28H,4,8-9H2,1-3,5H3/b10-6-/t14-,15-,16-,17+,18+,21+,22-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C[C@@]([C@@H]2[C@@H](C=C([C@@]2([C@@H]3[C@@H]1C(=C)C(=O)O3)O)C)OC(=O)C)(CCl)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asteraceae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Rotundifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all