[(1S,2S,4S,5R,6R,7R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-5-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-4-(2-methylbutanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
PubChem CID: 155535374
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| Compound Synonyms | CHEMBL4472539 |
|---|---|
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| 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)-5-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-4-(2-methylbutanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C34H42O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCGQQGKCBHGUPU-UOJCLGOKSA-N |
| Fcsp3 | 0.6176470588235294 |
| Logs | -3.979 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.967 |
| Compound Name | [(1S,2S,4S,5R,6R,7R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-5-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-4-(2-methylbutanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 674.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 674.257 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 674.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.152881866666668 |
| Inchi | InChI=1S/C34H42O14/c1-8-18(2)28(37)45-24-14-32(7,40)34-26(44-20(4)36)23(31(5,6)48-34)13-25(46-29(38)21-9-11-41-15-21)33(34,17-43-19(3)35)27(24)47-30(39)22-10-12-42-16-22/h9-12,15-16,18,23-27,40H,8,13-14,17H2,1-7H3/t18?,23-,24+,25-,26-,27+,32+,33-,34+/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1C[C@]([C@@]23[C@@H]([C@@H](C[C@H]([C@@]2([C@H]1OC(=O)C4=COC=C4)COC(=O)C)OC(=O)C5=COC=C5)C(O3)(C)C)OC(=O)C)(C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Maackii (Plant) Rel Props:Source_db:cmaup_ingredients