[(1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-acetyloxy-7-benzoyloxy-4,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
PubChem CID: 10437601
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| Compound Synonyms | CHEMBL3608654 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 983.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-acetyloxy-7-benzoyloxy-4,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C31H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RXJGROXJMCLPSB-SEBQRWHCSA-N |
| Fcsp3 | 0.5161290322580645 |
| Logs | -4.035 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.166 |
| Compound Name | [(1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-acetyloxy-7-benzoyloxy-4,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 552.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.423544000000002 |
| Inchi | InChI=1S/C31H36O9/c1-17-16-21(33)24(34)30(5)26(39-28(36)20-14-10-7-11-15-20)23(38-27(35)19-12-8-6-9-13-19)22-25(37-18(2)32)31(17,30)40-29(22,3)4/h6-15,17,21-26,33-34H,16H2,1-5H3/t17-,21+,22-,23-,24+,25-,26-,30+,31-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)OC(=O)C)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients