[(1S,2R,4R,5R,6S,7R,8S,9R,12R)-4,5,8-triacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate
PubChem CID: 132526809
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| Compound Synonyms | CHEMBL4079455 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,4R,5R,6S,7R,8S,9R,12R)-4,5,8-triacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C35H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHCRICPCHXLZEU-NJCBSMLPSA-N |
| Fcsp3 | 0.5142857142857142 |
| Logs | -4.209 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.718 |
| Compound Name | [(1S,2R,4R,5R,6S,7R,8S,9R,12R)-4,5,8-triacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 636.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.37634627826087 |
| Inchi | InChI=1S/C35H40O11/c1-19-18-25(41-20(2)36)28(43-22(4)38)34(7)30(45-32(40)24-16-12-9-13-17-24)27(42-21(3)37)26-29(35(19,34)46-33(26,5)6)44-31(39)23-14-10-8-11-15-23/h8-17,19,25-30H,18H2,1-7H3/t19-,25-,26-,27+,28+,29-,30+,34+,35-/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)C)C(O3)(C)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Monospermus (Plant) Rel Props:Source_db:cmaup_ingredients