[(1S,2R,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate
PubChem CID: 56677245
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| Compound Synonyms | CHEMBL1796003, (Diacetoxy-benzoyloxy-tetramethyl-[?]yl) pyridine-3-carboxylate |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C32H37NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBWYBFBRDPHRKU-NUCQMQBUSA-N |
| Fcsp3 | 0.53125 |
| Logs | -3.965 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.782 |
| Compound Name | [(1S,2R,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 579.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 579.247 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 579.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.750933771428572 |
| Inchi | InChI=1S/C32H37NO9/c1-18-14-15-23(38-19(2)34)31(6)27(41-28(36)21-11-8-7-9-12-21)25(39-20(3)35)24-26(32(18,31)42-30(24,4)5)40-29(37)22-13-10-16-33-17-22/h7-13,16-18,23-27H,14-15H2,1-6H3/t18-,23+,24-,25+,26-,27+,31+,32-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@]2([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)C5=CN=CC=C5)C)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