(1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5,8-tris(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate
PubChem CID: 44429329
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| Compound Synonyms | CHEMBL412596, BDBM50221863, (1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5,8-tris(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate |
|---|---|
| Topological Polar Surface Area | 167.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-5,7,8-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Target Id | NPT668 |
| Xlogp | 7.7 |
| Molecular Formula | C47H46O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKUCORZJNCHLSI-BQLPCOOZSA-N |
| Fcsp3 | 0.3617021276595745 |
| Logs | -4.451 |
| Rotatable Bond Count | 17.0 |
| Logd | 0.269 |
| Compound Name | (1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5,8-tris(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 818.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 818.294 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 818.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.9609064 |
| Inchi | InChI=1S/C47H46O13/c1-28-26-35(56-41(50)31-18-10-6-11-19-31)38(58-43(52)33-22-14-8-15-23-33)46(27-54-29(2)48)40(59-44(53)34-24-16-9-17-25-34)37(57-42(51)32-20-12-7-13-21-32)36-39(55-30(3)49)47(28,46)60-45(36,4)5/h6-25,28,35-40H,26-27H2,1-5H3/t28-,35+,36-,37-,38+,39-,40-,46+,47-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)OC(=O)C)COC(=O)C)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients