[(1S,2R,4S,5R,6S,7S,8R,9R,12R)-7,12-diacetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-4-hexoxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
PubChem CID: 155543963
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4567121 |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,4S,5R,6S,7S,8R,9R,12R)-7,12-diacetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-4-hexoxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C41H52O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MAVFOOTWDXJAAT-OQFPOCQESA-N |
| Fcsp3 | 0.5853658536585366 |
| Logs | -3.986 |
| Rotatable Bond Count | 19.0 |
| Logd | 3.849 |
| Compound Name | [(1S,2R,4S,5R,6S,7S,8R,9R,12R)-7,12-diacetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-4-hexoxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 736.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 736.346 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 736.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.549348169811322 |
| Inchi | InChI=1S/C41H52O12/c1-8-9-10-17-22-47-31-23-25(2)41-35(49-27(4)43)32(39(6,7)53-41)33(51-37(45)29-18-13-11-14-19-29)36(50-28(5)44)40(41,24-48-26(3)42)34(31)52-38(46)30-20-15-12-16-21-30/h11-16,18-21,25,31-36H,8-10,17,22-24H2,1-7H3/t25-,31+,32-,33-,34+,35-,36-,40+,41-/m1/s1 |
| Smiles | CCCCCCO[C@H]1C[C@H]([C@@]23[C@@H]([C@@H]([C@H]([C@H]([C@@]2([C@H]1OC(=O)C4=CC=CC=C4)COC(=O)C)OC(=O)C)OC(=O)C5=CC=CC=C5)C(O3)(C)C)OC(=O)C)C |
| 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