[(1S,2S,4S,5R,6R,7R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-4-benzoyloxy-5-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
PubChem CID: 155557376
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4555944 |
|---|---|
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| 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-benzoyloxy-5-(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 | 3.4 |
| Molecular Formula | C36H38O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PICHJWVARQFKFP-QWQOFHFFSA-N |
| Fcsp3 | 0.4722222222222222 |
| Logs | -3.766 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.14 |
| Compound Name | [(1S,2S,4S,5R,6R,7R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-4-benzoyloxy-5-(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 | 694.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.226 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 694.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.589253200000001 |
| Inchi | InChI=1S/C36H38O14/c1-20(37)45-19-35-27(48-31(40)23-11-13-43-17-23)15-25-28(46-21(2)38)36(35,50-33(25,3)4)34(5,42)16-26(47-30(39)22-9-7-6-8-10-22)29(35)49-32(41)24-12-14-44-18-24/h6-14,17-18,25-29,42H,15-16,19H2,1-5H3/t25-,26+,27-,28-,29+,34+,35-,36+/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=CC=CC=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