[(1S,2S,4S,5R,6S,7R,8R,9S,12R)-5-acetyloxy-7,8-dibenzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
PubChem CID: 14828859
Connections displayed (default: 10).
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,4S,5R,6S,7R,8R,9S,12R)-5-acetyloxy-7,8-dibenzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C38H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVSHMAMFEWWXDJ-OXBISLPHSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -3.842 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.906 |
| Compound Name | [(1S,2S,4S,5R,6S,7R,8R,9S,12R)-5-acetyloxy-7,8-dibenzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 672.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 672.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 672.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.656344134693881 |
| Inchi | InChI=1S/C38H40O11/c1-22(39)45-30-26(46-32(41)23-15-9-6-10-16-23)21-36(4,44)38-29(40)27(35(2,3)49-38)28(47-33(42)24-17-11-7-12-18-24)31(37(30,38)5)48-34(43)25-19-13-8-14-20-25/h6-20,26-31,40,44H,21H2,1-5H3/t26-,27+,28+,29+,30-,31-,36-,37-,38-/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@H](C[C@]([C@]23[C@@]1([C@H]([C@@H]([C@H]([C@H]2O)C(O3)(C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C)(C)O)OC(=O)C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Quinquecostata (Plant) Rel Props:Source_db:cmaup_ingredients