[(1S,2R,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
PubChem CID: 44561296
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| Compound Synonyms | CHEMBL525942 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C33H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULVXABAIWWZKTL-FAGROPTLSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -4.255 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.567 |
| Compound Name | [(1S,2R,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 578.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.418908171428574 |
| Inchi | InChI=1S/C33H38O9/c1-19-17-18-24(40-29(36)22-13-9-7-10-14-22)32(6)28(41-30(37)23-15-11-8-12-16-23)26(38-20(2)34)25-27(39-21(3)35)33(19,32)42-31(25,4)5/h7-16,19,24-28H,17-18H2,1-6H3/t19-,24+,25-,26-,27-,28-,32+,33-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)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 Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients