Orbiculin E
PubChem CID: 10437950
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| Compound Synonyms | ORBICULIN E, CHEBI:66826, 1beta,2beta-diacetoxy-9alpha-benzoyloxy-6alpha-(3-furoyloxy)-dihydro-beta-agarofuran, (1S,2R,4S,5R,6R,7S,9R,12R)-4,5-diacetoxy-7-(benzoyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0(1,6)]dodec-12-yl 3-furoate, (3R,5S,5aR,6R,7S,9R,9aS,10R)-6,7-bis(acetyloxy)-5-(benzoyloxy)-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepin-10-yl furan-3-carboxylate, [(1S,2R,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate, ((1S,2R,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.01,6)dodecan-12-yl) furan-3-carboxylate, (1S,2R,4S,5R,6R,7S,9R,12R)-4,5-Diacetoxy-7-(benzoyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.0(1,6))dodec-12-yl 3-furoate, (1S,2R,4S,5R,6R,7S,9R,12R)-4,5-Diacetoxy-7-(benzoyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.0(1,6))dodec-12-yl 3-furoic acid, (1S,2R,4S,5R,6R,7S,9R,12R)-4,5-Diacetoxy-7-(benzoyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0(1,6)]dodec-12-yl 3-furoic acid, Q27135459, 1b,2b-Diacetoxy-9a-benzoyloxy-6a-(3-furoyloxy)-dihydro-b-agarofuran, 227450-69-3 |
|---|---|
| Topological Polar Surface Area | 128.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C31H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GAOKKLOHOKIMQT-KBAKPPLISA-N |
| Fcsp3 | 0.5483870967741935 |
| Logs | -4.482 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.217 |
| Compound Name | Orbiculin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 568.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.757874385365855 |
| Inchi | InChI=1S/C31H36O10/c1-17-14-23(37-18(2)32)26(38-19(3)33)30(6)24(39-27(34)20-10-8-7-9-11-20)15-22-25(31(17,30)41-29(22,4)5)40-28(35)21-12-13-36-16-21/h7-13,16-17,22-26H,14-15H2,1-6H3/t17-,22-,23+,24+,25-,26+,30-,31-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients