[(1S,2R,4S,5R,6S,7S,8S,9S)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 122187913
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3609887 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | WNVNFNRMEDUIMJ-AYCQXESYSA-N |
| Fcsp3 | 0.6333333333333333 |
| Rotatable Bond Count | 12.0 |
| Heavy Atom Count | 41.0 |
| Compound Name | [(1S,2R,4S,5R,6S,7S,8S,9S)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.241 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 574.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5R,6S,7S,8S,9S)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.709755282926832 |
| Inchi | InChI=1S/C30H38O11/c1-16-13-23(37-18(3)32)25(39-20(5)34)29(15-36-17(2)31)26(40-27(35)21-11-9-8-10-12-21)24(38-19(4)33)22-14-30(16,29)41-28(22,6)7/h8-12,16,22-26H,13-15H2,1-7H3/t16-,22+,23+,24+,25+,26-,29+,30+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13C[C@@H]([C@@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)COC(=O)C)OC(=O)C)OC(=O)C |
| Xlogp | 3.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H38O11 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients