[(1S,2S,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 23252572
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3577223 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 971.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C28H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NQEPRIPSHBTYJA-BAENWPLBSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -3.974 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.397 |
| Compound Name | [(1S,2S,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 532.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0667753052631594 |
| Inchi | InChI=1S/C28H36O10/c1-16(29)34-15-27-21(35-17(2)30)12-13-26(6,33)28(27)23(36-18(3)31)20(25(4,5)38-28)14-22(27)37-24(32)19-10-8-7-9-11-19/h7-11,20-23,33H,12-15H2,1-6H3/t20-,21+,22+,23-,26+,27+,28+/m1/s1 |
| Smiles | CC(=O)OC[C@@]12[C@H](CC[C@]([C@@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Vulcanicola (Plant) Rel Props:Source_db:cmaup_ingredients