[(1R,2S,3S,4S,5R,6R,7S,9R)-3,4-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 163003342
Connections displayed (default: 10).
Loading graph...
| 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 | [(1R,2S,3S,4S,5R,6R,7S,9R)-3,4-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Is Pains | False |
| Molecular Formula | C33H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTTHBHMOCTWTSI-VODHJDRPSA-N |
| Fcsp3 | 0.5151515151515151 |
| Rotatable Bond Count | 10.0 |
| Compound Name | [(1R,2S,3S,4S,5R,6R,7S,9R)-3,4-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.246 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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)39-25-26(42-29(37)22-15-11-8-12-16-22)31(5)24(41-28(36)21-13-9-7-10-14-21)17-23-18-33(31,43-30(23,3)4)32(6,38)27(25)40-20(2)35/h7-16,23-27,38H,17-18H2,1-6H3/t23-,24+,25+,26+,27+,31-,32+,33-/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]([C@]2([C@H](C[C@@H]3C[C@@]2([C@@]([C@H]1OC(=O)C)(C)O)OC3(C)C)OC(=O)C4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rheum Maximowiczii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients