[(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate
PubChem CID: 44598212
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| Compound Synonyms | (Diacetoxy-benzoyloxy-hydroxy-tetramethyl-[?]yl) pyridine-3-carboxylate, CHEMBL1796138 |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C32H37NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GTTSSNILRZPHSK-RSCAUIJKSA-N |
| Fcsp3 | 0.53125 |
| Logs | -3.866 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.213 |
| Compound Name | [(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-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 | 595.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 595.242 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 595.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.070310627906978 |
| Inchi | InChI=1S/C32H37NO10/c1-18(34)39-22-14-15-30(5,38)32-25(41-28(37)21-13-10-16-33-17-21)23(29(3,4)43-32)24(40-19(2)35)26(31(22,32)6)42-27(36)20-11-8-7-9-12-20/h7-13,16-17,22-26,38H,14-15H2,1-6H3/t22-,23+,24-,25+,26-,30-,31-,32-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]([C@]23[C@@]1([C@H]([C@H]([C@H]([C@H]2OC(=O)C4=CN=CC=C4)C(O3)(C)C)OC(=O)C)OC(=O)C5=CC=CC=C5)C)(C)O |
| 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