[(1S,2S,4S,5R,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate
PubChem CID: 44598155
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| Compound Synonyms | CHEMBL1796143, (diacetoxy-benzoyloxy-dihydroxy-tetramethyl-[?]yl) benzoate |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,4S,5R,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C33H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LMIPYGWHPWHYTN-XJQORQGESA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -3.933 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.336 |
| Compound Name | [(1S,2S,4S,5R,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 610.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.221685381818184 |
| Inchi | InChI=1S/C33H38O11/c1-18(34)40-24-23-26(42-28(37)20-13-9-7-10-14-20)33(44-30(23,3)4)31(5,39)17-22(36)25(41-19(2)35)32(33,6)27(24)43-29(38)21-15-11-8-12-16-21/h7-16,22-27,36,39H,17H2,1-6H3/t22-,23+,24-,25-,26+,27-,31-,32-,33-/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]2[C@H]([C@@]3([C@@](C[C@@H]([C@@H]([C@]3([C@H]1OC(=O)C4=CC=CC=C4)C)OC(=O)C)O)(C)O)OC2(C)C)OC(=O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Vulcanicola (Plant) Rel Props:Source_db:cmaup_ingredients