[(1S,2S,4S,5R,6S,7R,8S,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
PubChem CID: 122177553
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| Compound Synonyms | CHEMBL3577213 |
|---|---|
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,4S,5R,6S,7R,8S,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C37H42O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLDOGFDAFSEYTM-YFNVFCEMSA-N |
| Fcsp3 | 0.5135135135135135 |
| Logs | -4.049 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.962 |
| Compound Name | [(1S,2S,4S,5R,6S,7R,8S,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 710.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 710.257 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 710.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.440337447058825 |
| Inchi | InChI=1S/C37H42O14/c1-20(38)45-19-36-29(47-22(3)40)26(49-32(42)24-14-10-8-11-15-24)18-35(7,44)37(36)30(48-23(4)41)27(34(5,6)51-37)28(46-21(2)39)31(36)50-33(43)25-16-12-9-13-17-25/h8-17,26-31,44H,18-19H2,1-7H3/t26-,27+,28-,29-,30+,31-,35-,36-,37-/m0/s1 |
| Smiles | CC(=O)OC[C@@]12[C@H]([C@H](C[C@]([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)C)(C)O)OC(=O)C5=CC=CC=C5)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Vulcanicola (Plant) Rel Props:Source_db:cmaup_ingredients