[(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate
PubChem CID: 44598211
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| Compound Synonyms | (Diacetoxy-benzoyloxy-hydroxy-tetramethyl-[?]yl) benzoate, CHEMBL1796137 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C33H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SHBOGBUJSDTFTG-CPJNMNHVSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -4.032 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.711 |
| Compound Name | [(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 594.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.738285027906978 |
| Inchi | InChI=1S/C33H38O10/c1-19(34)39-23-17-18-31(5,38)33-26(41-28(36)21-13-9-7-10-14-21)24(30(3,4)43-33)25(40-20(2)35)27(32(23,33)6)42-29(37)22-15-11-8-12-16-22/h7-16,23-27,38H,17-18H2,1-6H3/t23-,24+,25-,26+,27-,31-,32-,33-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]([C@]23[C@@]1([C@H]([C@H]([C@H]([C@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)OC(=O)C5=CC=CC=C5)C)(C)O |
| 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