[(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-7-benzoyloxy-8-butoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
PubChem CID: 44561174
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| Compound Synonyms | CHEMBL451047 |
|---|---|
| Topological Polar Surface Area | 97.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-7-benzoyloxy-8-butoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C35H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNERBWCJPZWZQV-AXQMGPIESA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.326 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.667 |
| Compound Name | [(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-7-benzoyloxy-8-butoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 592.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.131531427906978 |
| Inchi | InChI=1S/C35H44O8/c1-7-8-21-39-28-27-29(40-23(3)36)35(43-33(27,4)5)22(2)19-20-26(41-31(37)24-15-11-9-12-16-24)34(35,6)30(28)42-32(38)25-17-13-10-14-18-25/h9-18,22,26-30H,7-8,19-21H2,1-6H3/t22-,26+,27-,28-,29-,30-,34+,35-/m1/s1 |
| Smiles | CCCCO[C@@H]1[C@@H]2[C@H]([C@@]3([C@@H](CC[C@@H]([C@]3([C@@H]1OC(=O)C4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5)C)OC2(C)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients