[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate
PubChem CID: 16109786
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| Compound Synonyms | CHEMBL221787 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C38H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTPHDTVGYOCDOQ-IYCMWTAVSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.293 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.33 |
| Compound Name | [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 640.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.6320240553191505 |
| Inchi | InChI=1S/C38H40O9/c1-24-20-21-30(44-25(2)39)37(23-43-33(40)26-14-8-5-9-15-26)31(45-34(41)27-16-10-6-11-17-27)22-29-32(38(24,37)47-36(29,3)4)46-35(42)28-18-12-7-13-19-28/h5-19,24,29-32H,20-23H2,1-4H3/t24-,29-,30+,31+,32-,37+,38-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)COC(=O)C6=CC=CC=C6)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Microtropis Fokienensis (Plant) Rel Props:Source_db:cmaup_ingredients