[(1S,2S,4S,5R,6R,7R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-4,5-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
PubChem CID: 155527165
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| Compound Synonyms | CHEMBL4458483 |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,4S,5R,6R,7R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-4,5-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C34H36O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FILAAKXJIYRSAW-RIWKSYFESA-N |
| Fcsp3 | 0.5 |
| Logs | -3.623 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.955 |
| Compound Name | [(1S,2S,4S,5R,6R,7R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-4,5-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 684.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 684.205 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 684.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.924542012244899 |
| Inchi | InChI=1S/C34H36O15/c1-18(35)44-17-33-25(47-29(38)21-7-10-42-15-21)12-23-26(45-19(2)36)34(33,49-31(23,3)4)32(5,40)13-24(46-28(37)20-6-9-41-14-20)27(33)48-30(39)22-8-11-43-16-22/h6-11,14-16,23-27,40H,12-13,17H2,1-5H3/t23-,24+,25-,26-,27+,32+,33-,34+/m1/s1 |
| Smiles | CC(=O)OC[C@]12[C@@H](C[C@@H]3[C@H]([C@@]1([C@@](C[C@@H]([C@@H]2OC(=O)C4=COC=C4)OC(=O)C5=COC=C5)(C)O)OC3(C)C)OC(=O)C)OC(=O)C6=COC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Maackii (Plant) Rel Props:Source_db:cmaup_ingredients