[(1S,2S,3S,4S,5R,6R,7S,9R,12R)-3,4-diacetyloxy-5,12-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 101626236
Connections displayed (default: 10).
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| Topological Polar Surface Area | 161.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3S,4S,5R,6R,7S,9R,12R)-3,4-diacetyloxy-5,12-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C40H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PWNAVCKPQMPRAP-NPFKVVCJSA-N |
| Fcsp3 | 0.425 |
| Logs | -3.954 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.993 |
| Compound Name | [(1S,2S,3S,4S,5R,6R,7S,9R,12R)-3,4-diacetyloxy-5,12-dibenzoyloxy-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 | 714.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 714.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 714.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.128390646153847 |
| Inchi | InChI=1S/C40H42O12/c1-23(41)47-30-32(51-36(45)27-20-14-9-15-21-27)38(5)29(49-34(43)25-16-10-7-11-17-25)22-28-31(50-35(44)26-18-12-8-13-19-26)40(38,52-37(28,3)4)39(6,46)33(30)48-24(2)42/h7-21,28-33,46H,22H2,1-6H3/t28-,29+,30+,31-,32+,33+,38-,39+,40-/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]([C@]2([C@H](C[C@@H]3[C@H]([C@@]2([C@@]([C@H]1OC(=O)C)(C)O)OC3(C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C)OC(=O)C6=CC=CC=C6 |
| Nring | 6.0 |
| 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