[(1S,2S,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-4-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 122177561
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| Compound Synonyms | CHEMBL3577222 |
|---|---|
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-4-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C35H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZFJSWIPFJPKST-OCRATEHUSA-N |
| Fcsp3 | 0.5142857142857142 |
| Logs | -2.594 |
| Rotatable Bond Count | 13.0 |
| Logd | -0.101 |
| Compound Name | [(1S,2S,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-4-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 652.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.479332770212767 |
| Inchi | InChI=1S/C35H40O12/c1-20(36)42-19-34-27(46-31(40)24-15-11-8-12-16-24)17-25-28(43-21(2)37)35(34,47-32(25,4)5)33(6,41)18-26(29(34)44-22(3)38)45-30(39)23-13-9-7-10-14-23/h7-16,25-29,41H,17-19H2,1-6H3/t25-,26+,27+,28-,29+,33+,34-,35+/m1/s1 |
| Smiles | CC(=O)OC[C@]12[C@H](C[C@@H]3[C@H]([C@@]1([C@@](C[C@@H]([C@@H]2OC(=O)C)OC(=O)C4=CC=CC=C4)(C)O)OC3(C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Vulcanicola (Plant) Rel Props:Source_db:cmaup_ingredients