[(1S,2S,4R,5R,6S,7R,8S,9R,12R)-4,8,12-triacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
PubChem CID: 162954343
Connections displayed (default: 10).
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| Topological Polar Surface Area | 161.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,4R,5R,6S,7R,8S,9R,12R)-4,8,12-triacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C35H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOLLKHLBPKLQTN-HXKXUWKBSA-N |
| Fcsp3 | 0.5142857142857142 |
| Logs | -4.048 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.142 |
| Compound Name | [(1S,2S,4R,5R,6S,7R,8S,9R,12R)-4,8,12-triacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 652.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.696532770212767 |
| Inchi | InChI=1S/C35H40O12/c1-19(36)42-24-18-33(6,41)35-28(44-21(3)38)25(32(4,5)47-35)26(43-20(2)37)29(46-31(40)23-16-12-9-13-17-23)34(35,7)27(24)45-30(39)22-14-10-8-11-15-22/h8-17,24-29,41H,18H2,1-7H3/t24-,25-,26+,27+,28-,29+,33+,34+,35+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@]([C@@]23[C@@H]([C@@H]([C@@H]([C@@H]([C@@]2([C@H]1OC(=O)C4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O |
| Nring | 5.0 |
| 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